(3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid

C52H50Cl4F6N4O6 — CID 159268327

About (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid

(3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 159268327) has the molecular formula C52H50Cl4F6N4O6 and a molecular weight of 1082.79 g/mol. Its IUPAC name is (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid
• PubChem CID: 159268327
• Molecular Formula: C52H50Cl4F6N4O6
• Molecular Weight: 1082.79 g/mol
• Exact Mass: 1080.24
• IUPAC Name: (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid
• SMILES: Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC[C@@H](C(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C
• InChI: InChI=1S/2C26H25Cl2F3N2O3/c2*1-13-8-15(26(29,30)31)9-22-19(13)10-16(32(22)3)11-20-21(27)5-4-18(23(20)28)24(34)33-7-6-17(25(35)36)14(2)12-33/h2*4-5,8-10,14,17H,6-7,11-12H2,1-3H3,(H,35,36)/t2*14-,17+/m10/s1
• InChIKey: KXJSCOBHTVTBDQ-HTHSHRJRSA-N
• XLogP: 13.17
• TPSA: 125.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.79
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?

The IUPAC name of (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid (CID 159268327) is (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?

The canonical SMILES for (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid is Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC[C@@H](C(=O)O)[C@@H](C)C3)c1Cl)n2C.Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC[C@H](C(=O)O)[C@H](C)C3)c1Cl)n2C.

What is the InChIKey of (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?

The InChIKey is KXJSCOBHTVTBDQ-HTHSHRJRSA-N. The full InChI is InChI=1S/2C26H25Cl2F3N2O3/c2*1-13-8-15(26(29,30)31)9-22-19(13)10-16(32(22)3)11-20-21(27)5-4-18(23(20)28)24(34)33-7-6-17(25(35)36)14(2)12-33/h2*4-5,8-10,14,17H,6-7,11-12H2,1-3H3,(H,35,36)/t2*14-,17+/m10/s1.

What are the key properties of (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid?

(3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 1082.79 g/mol, XLogP of 13.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid;(3S,4S)-1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 159268327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).