(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide

C31H37ClF3NO5 — CID 159565340

About (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide

(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide (PubChem CID 159565340) has the molecular formula C31H37ClF3NO5 and a molecular weight of 596.09 g/mol. Its IUPAC name is (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide
• PubChem CID: 159565340
• Molecular Formula: C31H37ClF3NO5
• Molecular Weight: 596.09 g/mol
• Exact Mass: 595.23
• IUPAC Name: (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide
• SMILES: COc1ccc([C@H](NC(=O)[C@H](C)CC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1
• InChI: InChI=1S/C31H37ClF3NO5/c1-17(2)24(29(39)31(33,34)35)16-26(38)28(21-9-13-23(41-6)14-10-21)36-30(40)19(5)15-25(37)27(18(3)4)20-7-11-22(32)12-8-20/h7-14,17-19,24,27-28H,15-16H2,1-6H3,(H,36,40)/t19-,24+,27+,28+/m1/s1
• InChIKey: MHCXPXVXYXJVBH-YJFRUDADSA-N
• XLogP: 6.90
• TPSA: 89.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.09
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide?

The IUPAC name of (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide (CID 159565340) is (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide.

What is the SMILES notation for (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide?

The canonical SMILES for (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide is COc1ccc([C@H](NC(=O)[C@H](C)CC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)C(=O)C[C@H](C(=O)C(F)(F)F)C(C)C)cc1.

What is the InChIKey of (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide?

The InChIKey is MHCXPXVXYXJVBH-YJFRUDADSA-N. The full InChI is InChI=1S/C31H37ClF3NO5/c1-17(2)24(29(39)31(33,34)35)16-26(38)28(21-9-13-23(41-6)14-10-21)36-30(40)19(5)15-25(37)27(18(3)4)20-7-11-22(32)12-8-20/h7-14,17-19,24,27-28H,15-16H2,1-6H3,(H,36,40)/t19-,24+,27+,28+/m1/s1.

What are the key properties of (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide?

(2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide has a molecular weight of 596.09 g/mol, XLogP of 6.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-(4-chlorophenyl)-2,6-dimethyl-4-oxo-N-[(1S,4S)-6,6,6-trifluoro-1-(4-methoxyphenyl)-2,5-dioxo-4-propan-2-ylhexyl]heptanamide is sourced from PubChem (CID 159565340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).