(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

C30H37F7N4O — CID 123240462

About (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide

(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (PubChem CID 123240462) has the molecular formula C30H37F7N4O and a molecular weight of 602.64 g/mol. Its IUPAC name is (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• PubChem CID: 123240462
• Molecular Formula: C30H37F7N4O
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.29
• IUPAC Name: (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide
• SMILES: CCN(C(=O)N1CC[C@@H](N2CCN(C)CC2)C[C@@H]1c1ccc(F)cc1C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H37F7N4O/c1-5-40(20(3)21-15-22(29(32,33)34)17-23(16-21)30(35,36)37)28(42)41-9-8-25(39-12-10-38(4)11-13-39)18-27(41)26-7-6-24(31)14-19(26)2/h6-7,14-17,20,25,27H,5,8-13,18H2,1-4H3/t20-,25-,27-/m1/s1
• InChIKey: GZMMTISCTSRONQ-CMTYHFORSA-N
• XLogP: 7.13
• TPSA: 30.03 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The IUPAC name of (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide (CID 123240462) is (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide.

What is the SMILES notation for (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The canonical SMILES for (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is CCN(C(=O)N1CC[C@@H](N2CCN(C)CC2)C[C@@H]1c1ccc(F)cc1C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

The InChIKey is GZMMTISCTSRONQ-CMTYHFORSA-N. The full InChI is InChI=1S/C30H37F7N4O/c1-5-40(20(3)21-15-22(29(32,33)34)17-23(16-21)30(35,36)37)28(42)41-9-8-25(39-12-10-38(4)11-13-39)18-27(41)26-7-6-24(31)14-19(26)2/h6-7,14-17,20,25,27H,5,8-13,18H2,1-4H3/t20-,25-,27-/m1/s1.

What are the key properties of (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide?

(2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide has a molecular weight of 602.64 g/mol, XLogP of 7.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-2-(4-fluoro-2-methylphenyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 123240462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).