(6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid

C25H21Cl2F3N6O4 — CID 167248589

About (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid

(6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid (PubChem CID 167248589) has the molecular formula C25H21Cl2F3N6O4 and a molecular weight of 597.38 g/mol. Its IUPAC name is (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
• PubChem CID: 167248589
• Molecular Formula: C25H21Cl2F3N6O4
• Molecular Weight: 597.38 g/mol
• Exact Mass: 596.10
• IUPAC Name: (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid
• SMILES: CC(c1cnc(C(F)(F)F)nc1)N1C[C@@H](C(=O)O)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3
• InChI: InChI=1S/C25H21Cl2F3N6O4/c1-11-5-18-15(9-34(11)21(37)13-3-4-16(26)17(27)6-13)20-22(38)35(10-19(23(39)40)36(20)33-18)12(2)14-7-31-24(32-8-14)25(28,29)30/h3-4,6-8,11-12,19H,5,9-10H2,1-2H3,(H,39,40)/t11-,12?,19+/m1/s1
• InChIKey: YLOKZUXXZQJFLG-ARSSJJNCSA-N
• XLogP: 4.43
• TPSA: 121.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.38
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?

The IUPAC name of (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid (CID 167248589) is (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid.

What is the SMILES notation for (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?

The canonical SMILES for (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid is CC(c1cnc(C(F)(F)F)nc1)N1C[C@@H](C(=O)O)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(Cl)c1)[C@H](C)C3.

What is the InChIKey of (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?

The InChIKey is YLOKZUXXZQJFLG-ARSSJJNCSA-N. The full InChI is InChI=1S/C25H21Cl2F3N6O4/c1-11-5-18-15(9-34(11)21(37)13-3-4-16(26)17(27)6-13)20-22(38)35(10-19(23(39)40)36(20)33-18)12(2)14-7-31-24(32-8-14)25(28,29)30/h3-4,6-8,11-12,19H,5,9-10H2,1-2H3,(H,39,40)/t11-,12?,19+/m1/s1.

What are the key properties of (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid?

(6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid has a molecular weight of 597.38 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-12-(3,4-dichlorobenzoyl)-11-methyl-3-oxo-4-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-6-carboxylic acid is sourced from PubChem (CID 167248589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).