(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

C27H24ClF6N7O3 — CID 167249086

About (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide

(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (PubChem CID 167249086) has the molecular formula C27H24ClF6N7O3 and a molecular weight of 643.98 g/mol. Its IUPAC name is (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
• PubChem CID: 167249086
• Molecular Formula: C27H24ClF6N7O3
• Molecular Weight: 643.98 g/mol
• Exact Mass: 643.15
• IUPAC Name: (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide
• SMILES: CNC(=O)[C@@H]1CN([C@@H](C)c2cnc(C(F)(F)F)nc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3
• InChI: InChI=1S/C27H24ClF6N7O3/c1-12-6-19-16(10-39(12)23(43)14-4-5-18(28)17(7-14)26(29,30)31)21-24(44)40(11-20(22(42)35-3)41(21)38-19)13(2)15-8-36-25(37-9-15)27(32,33)34/h4-5,7-9,12-13,20H,6,10-11H2,1-3H3,(H,35,42)/t12-,13+,20+/m1/s1
• InChIKey: KSPHYHNDHXTPPH-UVARLRKDSA-N
• XLogP: 4.46
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.98
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The IUPAC name of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide (CID 167249086) is (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide.

What is the SMILES notation for (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The canonical SMILES for (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is CNC(=O)[C@@H]1CN([C@@H](C)c2cnc(C(F)(F)F)nc2)C(=O)c2c3c(nn21)C[C@@H](C)N(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)C3.

What is the InChIKey of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

The InChIKey is KSPHYHNDHXTPPH-UVARLRKDSA-N. The full InChI is InChI=1S/C27H24ClF6N7O3/c1-12-6-19-16(10-39(12)23(43)14-4-5-18(28)17(7-14)26(29,30)31)21-24(44)40(11-20(22(42)35-3)41(21)38-19)13(2)15-8-36-25(37-9-15)27(32,33)34/h4-5,7-9,12-13,20H,6,10-11H2,1-3H3,(H,35,42)/t12-,13+,20+/m1/s1.

What are the key properties of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide?

(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide has a molecular weight of 643.98 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-N,11-dimethyl-3-oxo-4-[(1S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxamide is sourced from PubChem (CID 167249086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).