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

C27H32F6N4O2 — CID 10257172

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

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide (PubChem CID 10257172) has the molecular formula C27H32F6N4O2 and a molecular weight of 558.57 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide
• PubChem CID: 10257172
• Molecular Formula: C27H32F6N4O2
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.24
• IUPAC Name: cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide
• SMILES: CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1
• InChI: InChI=1S/C27H32F6N4O2/c1-24(2,39)25(7-3-21(14-25)37-9-5-18(6-10-37)22-4-8-34-16-36-22)23(38)35-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h4,8,11-13,16,18,21,39H,3,5-7,9-10,14-15H2,1-2H3,(H,35,38)/t21-,25-/m1/s1
• InChIKey: XHJFVNIJPCLWLW-PXDATVDWSA-N
• XLogP: 5.32
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide (CID 10257172) is cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide.

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

The canonical SMILES for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide is CC(C)(O)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](N2CCC(c3ccncn3)CC2)C1.

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

The InChIKey is XHJFVNIJPCLWLW-PXDATVDWSA-N. The full InChI is InChI=1S/C27H32F6N4O2/c1-24(2,39)25(7-3-21(14-25)37-9-5-18(6-10-37)22-4-8-34-16-36-22)23(38)35-15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h4,8,11-13,16,18,21,39H,3,5-7,9-10,14-15H2,1-2H3,(H,35,38)/t21-,25-/m1/s1.

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

cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide has a molecular weight of 558.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide is sourced from PubChem (CID 10257172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).