(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

C35H25BrF6N6O2 — CID 163383894

IUPAC(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C35H25BrF6N6O2/c1-20-15-26-29(19-45(20)32(49)22-7-12-28(36)27(17-22)34(37,38)39)48-31(23(18-43-48)16-21-5-3-2-4-6-21)47(33(26)50)25-10-8-24(9-11-25)46-14-13-30(44-46)35(40,41)42/h2-14,17-18,20H,15-16,19H2,1H3/t20-/m0/s1
InChIKeyAQJHJZSDVDXMQD-FQEVSTJZSA-N
MW755.52 g/mol
LogP7.65
Rot. Bonds5

About (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one

(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (PubChem CID 163383894) has the molecular formula C35H25BrF6N6O2 and a molecular weight of 755.52 g/mol. Its IUPAC name is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
PubChem CID163383894
Molecular FormulaC35H25BrF6N6O2
Molecular Weight755.52 g/mol
Exact Mass754.11
IUPAC Name(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one
SMILESC[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C35H25BrF6N6O2/c1-20-15-26-29(19-45(20)32(49)22-7-12-28(36)27(17-22)34(37,38)39)48-31(23(18-43-48)16-21-5-3-2-4-6-21)47(33(26)50)25-10-8-24(9-11-25)46-14-13-30(44-46)35(40,41)42/h2-14,17-18,20H,15-16,19H2,1H3/t20-/m0/s1
InChIKeyAQJHJZSDVDXMQD-FQEVSTJZSA-N
XLogP7.65
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.52
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The IUPAC name of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one (CID 163383894) is (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-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)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is C[C@H]1Cc2c(n3ncc(Cc4ccccc4)c3n(-c3ccc(-n4ccc(C(F)(F)F)n4)cc3)c2=O)CN1C(=O)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
The InChIKey is AQJHJZSDVDXMQD-FQEVSTJZSA-N. The full InChI is InChI=1S/C35H25BrF6N6O2/c1-20-15-26-29(19-45(20)32(49)22-7-12-28(36)27(17-22)34(37,38)39)48-31(23(18-43-48)16-21-5-3-2-4-6-21)47(33(26)50)25-10-8-24(9-11-25)46-14-13-30(44-46)35(40,41)42/h2-14,17-18,20H,15-16,19H2,1H3/t20-/m0/s1.
What are the key properties of (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one?
(11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one has a molecular weight of 755.52 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-5-benzyl-12-[4-bromo-3-(trifluoromethyl)benzoyl]-11-methyl-7-[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 163383894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).