N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

C31H35F3N4O5S — CID 146298366

About N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298366) has the molecular formula C31H35F3N4O5S and a molecular weight of 632.71 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 146298366
• Molecular Formula: C31H35F3N4O5S
• Molecular Weight: 632.71 g/mol
• Exact Mass: 632.23
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)N(C)OC)nc2)cc1
• InChI: InChI=1S/C31H35F3N4O5S/c1-4-44(41,42)27-14-5-21(6-15-27)18-36-30(40)23-10-16-28(35-19-23)38-20-24(9-13-26(38)17-29(39)37(2)43-3)22-7-11-25(12-8-22)31(32,33)34/h5-8,10-12,14-16,19,24,26H,4,9,13,17-18,20H2,1-3H3,(H,36,40)/t24?,26-/m0/s1
• InChIKey: YWFARPZWNZHDPG-JKGBFCRXSA-N
• XLogP: 4.99
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.71
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (CID 146298366) is N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CC(c4ccc(C(F)(F)F)cc4)CC[C@H]3CC(=O)N(C)OC)nc2)cc1.

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

The InChIKey is YWFARPZWNZHDPG-JKGBFCRXSA-N. The full InChI is InChI=1S/C31H35F3N4O5S/c1-4-44(41,42)27-14-5-21(6-15-27)18-36-30(40)23-10-16-28(35-19-23)38-20-24(9-13-26(38)17-29(39)37(2)43-3)22-7-11-25(12-8-22)31(32,33)34/h5-8,10-12,14-16,19,24,26H,4,9,13,17-18,20H2,1-3H3,(H,36,40)/t24?,26-/m0/s1.

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

N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 632.71 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-6-[(2S)-2-[2-[methoxy(methyl)amino]-2-oxoethyl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).