(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

C30H33F7N4O2 — CID 10196930

About (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide

(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (PubChem CID 10196930) has the molecular formula C30H33F7N4O2 and a molecular weight of 614.61 g/mol. Its IUPAC name is (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• PubChem CID: 10196930
• Molecular Formula: C30H33F7N4O2
• Molecular Weight: 614.61 g/mol
• Exact Mass: 614.25
• IUPAC Name: (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
• SMILES: Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C3CC3)C(=O)C2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H33F7N4O2/c1-18-11-22(31)3-6-25(18)26-15-24(39-9-10-40(23-4-5-23)27(42)17-39)7-8-41(26)28(43)38(2)16-19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h3,6,11-14,23-24,26H,4-5,7-10,15-17H2,1-2H3/t24-,26-/m1/s1
• InChIKey: PEDUVOKTRIVATJ-AOYPEHQESA-N
• XLogP: 6.24
• TPSA: 47.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide (CID 10196930) is (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide.

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

The canonical SMILES for (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN(C3CC3)C(=O)C2)CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

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

The InChIKey is PEDUVOKTRIVATJ-AOYPEHQESA-N. The full InChI is InChI=1S/C30H33F7N4O2/c1-18-11-22(31)3-6-25(18)26-15-24(39-9-10-40(23-4-5-23)27(42)17-39)7-8-41(26)28(43)38(2)16-19-12-20(29(32,33)34)14-21(13-19)30(35,36)37/h3,6,11-14,23-24,26H,4-5,7-10,15-17H2,1-2H3/t24-,26-/m1/s1.

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

(2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide has a molecular weight of 614.61 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-cyclopropyl-3-oxopiperazin-1-yl)-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 10196930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).