(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C29H30ClF3N6O3S — CID 167220957

About (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220957) has the molecular formula C29H30ClF3N6O3S and a molecular weight of 635.11 g/mol. Its IUPAC name is (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

• Compound Name: (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220957
• Molecular Formula: C29H30ClF3N6O3S
• Molecular Weight: 635.11 g/mol
• Exact Mass: 634.17
• IUPAC Name: (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: CC(c1ccc(S2(=O)=NCCC2)nc1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C3
• InChI: InChI=1S/C29H30ClF3N6O3S/c1-16-11-24-21(15-37(16)27(40)19-5-7-23(30)22(12-19)29(31,32)33)26-28(41)38(14-17(2)39(26)36-24)18(3)20-6-8-25(34-13-20)43(42)10-4-9-35-43/h5-8,12-13,16-18H,4,9-11,14-15H2,1-3H3/t16-,17-,18?,43?/m1/s1
• InChIKey: ORWAGPQLBOLEOG-CMHQMNTASA-N
• XLogP: 5.55
• TPSA: 100.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.11
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The IUPAC name of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220957) is (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-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 (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The canonical SMILES for (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(c1ccc(S2(=O)=NCCC2)nc1)N1C[C@@H](C)n2nc3c(c2C1=O)CN(C(=O)c1ccc(Cl)c(C(F)(F)F)c1)[C@H](C)C3.

What is the InChIKey of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

The InChIKey is ORWAGPQLBOLEOG-CMHQMNTASA-N. The full InChI is InChI=1S/C29H30ClF3N6O3S/c1-16-11-24-21(15-37(16)27(40)19-5-7-23(30)22(12-19)29(31,32)33)26-28(41)38(14-17(2)39(26)36-24)18(3)20-6-8-25(34-13-20)43(42)10-4-9-35-43/h5-8,12-13,16-18H,4,9-11,14-15H2,1-3H3/t16-,17-,18?,43?/m1/s1.

What are the key properties of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?

(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 635.11 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-[6-(1-oxo-4,5-dihydro-3H-1,2-thiazol-1-yl)-3-pyridinyl]ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).