(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

C24H24F7N3O3 — CID 91159762

About (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (PubChem CID 91159762) has the molecular formula C24H24F7N3O3 and a molecular weight of 535.46 g/mol. Its IUPAC name is (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
• PubChem CID: 91159762
• Molecular Formula: C24H24F7N3O3
• Molecular Weight: 535.46 g/mol
• Exact Mass: 535.17
• IUPAC Name: (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
• SMILES: Cc1cc(F)ccc1[C@@H]1CN(C(=O)O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H24F7N3O3/c1-13-8-18(25)4-5-19(13)20-12-33(22(36)37)6-7-34(20)21(35)32(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,14,20H,6-7,12H2,1-3H3,(H,36,37)/t14-,20-/m0/s1
• InChIKey: XDMQSYWUIBMJNJ-XOBRGWDASA-N
• XLogP: 6.32
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

The IUPAC name of (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (CID 91159762) is (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

The canonical SMILES for (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1[C@@H]1CN(C(=O)O)CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

The InChIKey is XDMQSYWUIBMJNJ-XOBRGWDASA-N. The full InChI is InChI=1S/C24H24F7N3O3/c1-13-8-18(25)4-5-19(13)20-12-33(22(36)37)6-7-34(20)21(35)32(3)14(2)15-9-16(23(26,27)28)11-17(10-15)24(29,30)31/h4-5,8-11,14,20H,6-7,12H2,1-3H3,(H,36,37)/t14-,20-/m0/s1.

What are the key properties of (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?

(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid has a molecular weight of 535.46 g/mol, XLogP of 6.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 91159762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).