(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide

C27H30F7N3O3 — CID 10348172

About (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide (PubChem CID 10348172) has the molecular formula C27H30F7N3O3 and a molecular weight of 577.54 g/mol. Its IUPAC name is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide
• PubChem CID: 10348172
• Molecular Formula: C27H30F7N3O3
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.22
• IUPAC Name: (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@@H](NC(=O)C[C@@H](C)O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H30F7N3O3/c1-15-8-20(28)4-5-22(15)23-13-21(35-24(39)9-16(2)38)6-7-37(23)25(40)36(3)14-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h4-5,8,10-12,16,21,23,38H,6-7,9,13-14H2,1-3H3,(H,35,39)/t16-,21+,23-/m1/s1
• InChIKey: LFSUTVTWISYATQ-XORNHQRDSA-N
• XLogP: 5.82
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide?

The IUPAC name of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide (CID 10348172) is (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide.

What is the SMILES notation for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide?

The canonical SMILES for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@@H](NC(=O)C[C@@H](C)O)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide?

The InChIKey is LFSUTVTWISYATQ-XORNHQRDSA-N. The full InChI is InChI=1S/C27H30F7N3O3/c1-15-8-20(28)4-5-22(15)23-13-21(35-24(39)9-16(2)38)6-7-37(23)25(40)36(3)14-17-10-18(26(29,30)31)12-19(11-17)27(32,33)34/h4-5,8,10-12,16,21,23,38H,6-7,9,13-14H2,1-3H3,(H,35,39)/t16-,21+,23-/m1/s1.

What are the key properties of (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide?

(2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide has a molecular weight of 577.54 g/mol, XLogP of 5.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-4-[[(3R)-3-hydroxybutanoyl]amino]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 10348172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).