N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

C30H33F4N3O2S — CID 146298610

About N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298610) has the molecular formula C30H33F4N3O2S and a molecular weight of 575.67 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 146298610
• Molecular Formula: C30H33F4N3O2S
• Molecular Weight: 575.67 g/mol
• Exact Mass: 575.22
• IUPAC Name: N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CCSc1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COCCF)nc2)cc1
• InChI: InChI=1S/C30H33F4N3O2S/c1-2-40-27-12-3-21(4-13-27)17-36-29(38)23-8-14-28(35-18-23)37-19-24(7-11-26(37)20-39-16-15-31)22-5-9-25(10-6-22)30(32,33)34/h3-6,8-10,12-14,18,24,26H,2,7,11,15-17,19-20H2,1H3,(H,36,38)/t24?,26-/m0/s1
• InChIKey: ZOVUMITYJYVURX-JKGBFCRXSA-N
• XLogP: 6.88
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.67
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (CID 146298610) is N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is CCSc1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3COCCF)nc2)cc1.

What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

The InChIKey is ZOVUMITYJYVURX-JKGBFCRXSA-N. The full InChI is InChI=1S/C30H33F4N3O2S/c1-2-40-27-12-3-21(4-13-27)17-36-29(38)23-8-14-28(35-18-23)37-19-24(7-11-26(37)20-39-16-15-31)22-5-9-25(10-6-22)30(32,33)34/h3-6,8-10,12-14,18,24,26H,2,7,11,15-17,19-20H2,1H3,(H,36,38)/t24?,26-/m0/s1.

What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide?

N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 575.67 g/mol, XLogP of 6.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfanylphenyl)methyl]-6-[(2S)-2-(2-fluoroethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).