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

C25H29F3N6O2 — CID 145433536

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

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 145433536) has the molecular formula C25H29F3N6O2 and a molecular weight of 502.54 g/mol. Its IUPAC name is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• PubChem CID: 145433536
• Molecular Formula: C25H29F3N6O2
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.23
• IUPAC Name: (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CO)CC3)nc(C(F)(F)F)n2)cc1
• InChI: InChI=1S/C25H29F3N6O2/c26-25(27,28)24-31-21(33-12-8-19(16-35)9-13-33)14-22(32-24)34-11-1-2-20(34)23(36)30-10-7-17-3-5-18(15-29)6-4-17/h3-6,14,19-20,35H,1-2,7-13,16H2,(H,30,36)/t20-/m0/s1
• InChIKey: HRSNRFRXSXYWJO-FQEVSTJZSA-N
• XLogP: 2.90
• TPSA: 105.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide (CID 145433536) is (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is N#Cc1ccc(CCNC(=O)[C@@H]2CCCN2c2cc(N3CCC(CO)CC3)nc(C(F)(F)F)n2)cc1.

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

The InChIKey is HRSNRFRXSXYWJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29F3N6O2/c26-25(27,28)24-31-21(33-12-8-19(16-35)9-13-33)14-22(32-24)34-11-1-2-20(34)23(36)30-10-7-17-3-5-18(15-29)6-4-17/h3-6,14,19-20,35H,1-2,7-13,16H2,(H,30,36)/t20-/m0/s1.

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

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 145433536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).