(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C27H24ClF6N5O3 — CID 167248572

About (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167248572) has the molecular formula C27H24ClF6N5O3 and a molecular weight of 615.96 g/mol. Its IUPAC name is (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167248572
• Molecular Formula: C27H24ClF6N5O3
• Molecular Weight: 615.96 g/mol
• Exact Mass: 615.15
• IUPAC Name: (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: CC(c1ccc(C(F)(F)F)nc1)N1C[C@@H](CO)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C3
• InChI: InChI=1S/C27H24ClF6N5O3/c1-13-7-21-18(11-37(13)24(41)15-3-5-20(28)19(8-15)26(29,30)31)23-25(42)38(10-17(12-40)39(23)36-21)14(2)16-4-6-22(35-9-16)27(32,33)34/h3-6,8-9,13-14,17,40H,7,10-12H2,1-2H3/t13-,14?,17+/m1/s1
• InChIKey: LEUATNBQYLPWMW-HFIQTRLSSA-N
• XLogP: 5.31
• TPSA: 91.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.96
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167248572) is (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

What is the SMILES notation for (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1ccc(C(F)(F)F)nc1)N1C[C@@H](CO)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C3.

What is the InChIKey of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is LEUATNBQYLPWMW-HFIQTRLSSA-N. The full InChI is InChI=1S/C27H24ClF6N5O3/c1-13-7-21-18(11-37(13)24(41)15-3-5-20(28)19(8-15)26(29,30)31)23-25(42)38(10-17(12-40)39(23)36-21)14(2)16-4-6-22(35-9-16)27(32,33)34/h3-6,8-9,13-14,17,40H,7,10-12H2,1-2H3/t13-,14?,17+/m1/s1.

What are the key properties of (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 615.96 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6-(hydroxymethyl)-11-methyl-4-[1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167248572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).