N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

C26H31F3N6O2 — CID 146217565

About N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 146217565) has the molecular formula C26H31F3N6O2 and a molecular weight of 516.57 g/mol. Its IUPAC name is N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 146217565
• Molecular Formula: C26H31F3N6O2
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.25
• IUPAC Name: N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(N3CCC(CCO)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C26H31F3N6O2/c27-26(28,29)25-32-22(34-13-8-19(9-14-34)10-15-36)16-23(33-25)35-12-1-2-21(35)24(37)31-11-7-18-3-5-20(17-30)6-4-18/h3-6,16,19,21,36H,1-2,7-15H2,(H,31,37)
• InChIKey: SXKDQTSFZMSWID-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 146217565) is N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)C2CCCN2c2cc(N3CCC(CCO)CC3)nc(C(F)(F)F)n2)cc1.

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

The InChIKey is SXKDQTSFZMSWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O2/c27-26(28,29)25-32-22(34-13-8-19(9-14-34)10-15-36)16-23(33-25)35-12-1-2-21(35)24(37)31-11-7-18-3-5-20(17-30)6-4-18/h3-6,16,19,21,36H,1-2,7-15H2,(H,31,37).

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

N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 516.57 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(2-hydroxyethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146217565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).