(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide

C29H34F6N2O2 — CID 59049976

About (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 59049976) has the molecular formula C29H34F6N2O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
• PubChem CID: 59049976
• Molecular Formula: C29H34F6N2O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
• SMILES: CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1
• InChI: InChI=1S/C29H34F6N2O2/c1-26(2,39)27(11-8-24(17-27)37-12-9-21(10-13-37)20-6-4-3-5-7-20)25(38)36-18-19-14-22(28(30,31)32)16-23(15-19)29(33,34)35/h3-7,14-16,21,24,39H,8-13,17-18H2,1-2H3,(H,36,38)/t24?,27-/m1/s1
• InChIKey: ZPFBMITXGGSJTE-LFHRXCRSSA-N
• XLogP: 6.53
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?

The IUPAC name of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 59049976) is (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide.

What is the SMILES notation for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?

The canonical SMILES for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide is CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccccc3)CC2)C1.

What is the InChIKey of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?

The InChIKey is ZPFBMITXGGSJTE-LFHRXCRSSA-N. The full InChI is InChI=1S/C29H34F6N2O2/c1-26(2,39)27(11-8-24(17-27)37-12-9-21(10-13-37)20-6-4-3-5-7-20)25(38)36-18-19-14-22(28(30,31)32)16-23(15-19)29(33,34)35/h3-7,14-16,21,24,39H,8-13,17-18H2,1-2H3,(H,36,38)/t24?,27-/m1/s1.

What are the key properties of (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide?

(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 556.59 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 59049976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).