(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C128H120Br2Cl2F12N24O8 — CID 164953580

IUPAC(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/2C32H30BrF3N6O2.2C32H30ClF3N6O2/c4*1-17(2)11-22-14-39-42-27-15-40(30(43)21-7-10-26(33)25(13-21)32(34,35)36)18(3)12-24(27)31(44)41(29(22)42)23-8-5-20(6-9-23)28-19(4)37-16-38-28/h4*5-10,13-14,16-18H,11-12,15H2,1-4H3,(H,37,38)/t4*18-/m1010/s1
InChIKeyAWARNPVJUSIAHM-HVOVIPAZSA-N
MW2581.22 g/mol
LogP26.78
Rot. Bonds20

About (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 164953580) has the molecular formula C128H120Br2Cl2F12N24O8 and a molecular weight of 2581.22 g/mol. Its IUPAC name is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID164953580
Molecular FormulaC128H120Br2Cl2F12N24O8
Molecular Weight2581.22 g/mol
Exact Mass2576.73
IUPAC Name(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESCc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@H](C)C3)cc1
InChIInChI=1S/2C32H30BrF3N6O2.2C32H30ClF3N6O2/c4*1-17(2)11-22-14-39-42-27-15-40(30(43)21-7-10-26(33)25(13-21)32(34,35)36)18(3)12-24(27)31(44)41(29(22)42)23-8-5-20(6-9-23)28-19(4)37-16-38-28/h4*5-10,13-14,16-18H,11-12,15H2,1-4H3,(H,37,38)/t4*18-/m1010/s1
InChIKeyAWARNPVJUSIAHM-HVOVIPAZSA-N
XLogP26.78
TPSA353.16 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002581.22
LogP ≤ 526.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Analyze (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one with MolForge

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Related Compounds

[3-(6-bromo-4-fluoroindazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[3-[4-bromo-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[(3R)-3-(6-chloropyrazolo[5,4-b]pyridin-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[(3R)-3-(4-fluoroindazol-1-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;N-[1-(1H-imidazole-5-carbonyl)pyrrolidin-3-yl]cyclopropanecarboxamide;[(3R)-3-indazol-1-ylpyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone;[(3R)-3-indazol-2-ylpyrrolidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 158780325
5-Benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[5-[[4-[[12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-(4,5-dimethyl-1,2,4-triazol-3-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]triazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383849
4-[(11R)-5-[[3-[[3-[4-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-N-methylbenzamide
CID 163383868
(11S)-5-[4-[3-[4-[(11S)-12-(4-bromo-3-chlorobenzoyl)-11-methyl-5-(2-methylpropyl)-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]phenyl]-1,2,4-triazol-4-yl]-2-methylbutyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383902
7-[4-[5-[4-[12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]-3-methylbutyl]-2H-triazol-4-yl]phenyl]-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383921
(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;ethane
CID 163383934
(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383935
5-Benzyl-7-[4-[4-[[4-[[12-(4-bromo-3-chlorobenzoyl)-7-[3-(methylamino)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1,2,4-triazol-3-yl]phenyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383937
(11R)-5-[[3-[[3-[(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383991
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-7-[4-[4-[[3-[[(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(4-methyltriazol-2-yl)phenyl]-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-5-yl]methyl]phenyl]methyl]-1H-triazol-5-yl]phenyl]-11-methyl-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384006
12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(2-methyl-1H-imidazol-5-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384066
(11S)-5-[[3-[[3-[(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-7-yl]-5-(4-methyl-1H-triazol-5-yl)pyrazol-1-yl]methyl]phenyl]methyl]-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(1-methyl-5-oxo-4H-1,2,4-triazol-3-yl)phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163384098

Frequently Asked Questions

What is the IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 164953580) is (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Br)c(C(F)(F)F)c2)[C@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@@H](C)C3)cc1.Cc1[nH]cnc1-c1ccc(-n2c(=O)c3c(n4ncc(CC(C)C)c24)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@H](C)C3)cc1.
What is the InChIKey of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is AWARNPVJUSIAHM-HVOVIPAZSA-N. The full InChI is InChI=1S/2C32H30BrF3N6O2.2C32H30ClF3N6O2/c4*1-17(2)11-22-14-39-42-27-15-40(30(43)21-7-10-26(33)25(13-21)32(34,35)36)18(3)12-24(27)31(44)41(29(22)42)23-8-5-20(6-9-23)28-19(4)37-16-38-28/h4*5-10,13-14,16-18H,11-12,15H2,1-4H3,(H,37,38)/t4*18-/m1010/s1.
What are the key properties of (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 2581.22 g/mol, XLogP of 26.78, 20 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one;(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-imidazol-4-yl)phenyl]-5-(2-methylpropyl)-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 164953580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).