1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide

C28H32F3N7O — CID 146217793

About 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide

1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide (PubChem CID 146217793) has the molecular formula C28H32F3N7O and a molecular weight of 539.61 g/mol. Its IUPAC name is 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
• PubChem CID: 146217793
• Molecular Formula: C28H32F3N7O
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide
• SMILES: N#CCCC1CCN(c2cc(N3CCCC(C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1
• InChI: InChI=1S/C28H32F3N7O/c29-28(30,31)27-35-24(37-15-10-20(11-16-37)3-1-12-32)17-25(36-27)38-14-2-4-23(19-38)26(39)34-13-9-21-5-7-22(18-33)8-6-21/h5-8,17,20,23H,1-4,9-11,13-16,19H2,(H,34,39)
• InChIKey: WMVUJCRVHYAACO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 108.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?

The IUPAC name of 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide (CID 146217793) is 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?

The canonical SMILES for 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide is N#CCCC1CCN(c2cc(N3CCCC(C(=O)NCCc4ccc(C#N)cc4)C3)nc(C(F)(F)F)n2)CC1.

What is the InChIKey of 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?

The InChIKey is WMVUJCRVHYAACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N7O/c29-28(30,31)27-35-24(37-15-10-20(11-16-37)3-1-12-32)17-25(36-27)38-14-2-4-23(19-38)26(39)34-13-9-21-5-7-22(18-33)8-6-21/h5-8,17,20,23H,1-4,9-11,13-16,19H2,(H,34,39).

What are the key properties of 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide?

1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 539.61 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-(2-cyanoethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-(4-cyanophenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 146217793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).