5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane

C36H33ClF3N7O2 — CID 163383877

IUPAC5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane
SMILESCC.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)C(C)C4)cc2)n[nH]1
InChIInChI=1S/C34H27ClF3N7O2.C2H6/c1-19-14-26-29(18-43(19)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-39-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-40-20(2)41-42-30;1-2/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,42);1-2H3
InChIKeyAZLJFWUBRPBXJH-UHFFFAOYSA-N
MW688.15 g/mol
LogP7.45
Rot. Bonds5

About 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane

5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane (PubChem CID 163383877) has the molecular formula C36H33ClF3N7O2 and a molecular weight of 688.15 g/mol. Its IUPAC name is 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane.

Molecular Properties

Compound Name5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane
PubChem CID163383877
Molecular FormulaC36H33ClF3N7O2
Molecular Weight688.15 g/mol
Exact Mass687.23
IUPAC Name5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane
SMILESCC.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)C(C)C4)cc2)n[nH]1
InChIInChI=1S/C34H27ClF3N7O2.C2H6/c1-19-14-26-29(18-43(19)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-39-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-40-20(2)41-42-30;1-2/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,42);1-2H3
InChIKeyAZLJFWUBRPBXJH-UHFFFAOYSA-N
XLogP7.45
TPSA101.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.15
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane with MolForge

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Related Compounds

5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-3-carboxamide
CID 118506996
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 118507001
5-[[2-chloro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]pyrazole-3-carboxamide
CID 126962709
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-1-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-3-carboxamide
CID 126962742
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-1-phenyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyrazole-3-carboxamide
CID 126962946
5-[[2-chloro-4-fluoro-5-(3-fluoro-2-pyridinyl)benzoyl]amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126962978
5-[(2-chloro-4-fluoro-5-pyridin-2-ylbenzoyl)amino]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-phenylpyrazole-3-carboxamide
CID 126963080
(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-isobutyl-11-methyl-7-[3-(methylamino)-1H-indazol-6-yl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
CID 163383829
(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-isobutyl-11-methyl-7-[4-(5-methyl-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 163383847
(11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-isobutyl-11-methyl-7-[4-(5-methyl-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 163383892
(11R)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[5-(trifluoromethyl)-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 163383900
(11S)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-5-(cyclobutylmethyl)-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 163383983

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane?
The IUPAC name of 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane (CID 163383877) is 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane.
What is the SMILES notation for 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane?
The canonical SMILES for 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane is CC.Cc1nc(-c2ccc(-n3c(=O)c4c(n5ncc(Cc6ccccc6)c35)CN(C(=O)c3ccc(Cl)c(C(F)(F)F)c3)C(C)C4)cc2)n[nH]1.
What is the InChIKey of 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane?
The InChIKey is AZLJFWUBRPBXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF3N7O2.C2H6/c1-19-14-26-29(18-43(19)32(46)23-10-13-28(35)27(16-23)34(36,37)38)45-31(24(17-39-45)15-21-6-4-3-5-7-21)44(33(26)47)25-11-8-22(9-12-25)30-40-20(2)41-42-30;1-2/h3-13,16-17,19H,14-15,18H2,1-2H3,(H,40,41,42);1-2H3.
What are the key properties of 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane?
5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane has a molecular weight of 688.15 g/mol, XLogP of 7.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-12-[4-chloro-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-(5-methyl-1H-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;ethane is sourced from PubChem (CID 163383877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).