(6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C29H31ClF3N5O3 — CID 167220856

About (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-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-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 167220856) has the molecular formula C29H31ClF3N5O3 and a molecular weight of 590.05 g/mol. Its IUPAC name is (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-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-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• PubChem CID: 167220856
• Molecular Formula: C29H31ClF3N5O3
• Molecular Weight: 590.05 g/mol
• Exact Mass: 589.21
• IUPAC Name: (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
• SMILES: CC(C)Oc1cc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@H](C)C4)ccn1
• InChI: InChI=1S/C29H31ClF3N5O3/c1-15(2)41-25-12-19(8-9-34-25)18(5)37-13-17(4)38-26(28(37)40)21-14-36(16(3)10-24(21)35-38)27(39)20-6-7-23(30)22(11-20)29(31,32)33/h6-9,11-12,15-18H,10,13-14H2,1-5H3/t16-,17-,18?/m1/s1
• InChIKey: MZGMUIRDOQZQJU-OWZOALSMSA-N
• XLogP: 6.10
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.05
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-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-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 167220856) is (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-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-(2-propan-2-yloxy-4-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-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is CC(C)Oc1cc(C(C)N2C[C@@H](C)n3nc4c(c3C2=O)CN(C(=O)c2ccc(Cl)c(C(F)(F)F)c2)[C@H](C)C4)ccn1.

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

The InChIKey is MZGMUIRDOQZQJU-OWZOALSMSA-N. The full InChI is InChI=1S/C29H31ClF3N5O3/c1-15(2)41-25-12-19(8-9-34-25)18(5)37-13-17(4)38-26(28(37)40)21-14-36(16(3)10-24(21)35-38)27(39)20-6-7-23(30)22(11-20)29(31,32)33/h6-9,11-12,15-18H,10,13-14H2,1-5H3/t16-,17-,18?/m1/s1.

What are the key properties of (6R,11R)-12-[4-chloro-3-(trifluoromethyl)benzoyl]-6,11-dimethyl-4-[1-(2-propan-2-yloxy-4-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-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 590.05 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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-(2-propan-2-yloxy-4-pyridinyl)ethyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 167220856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).