N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

C27H28F3N3O3S — CID 146298229

About N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298229) has the molecular formula C27H28F3N3O3S and a molecular weight of 531.60 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 146298229
• Molecular Formula: C27H28F3N3O3S
• Molecular Weight: 531.60 g/mol
• Exact Mass: 531.18
• IUPAC Name: N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide
• SMILES: CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CCCC(c4ccc(C(F)(F)F)cc4)C3)nc2)cc1
• InChI: InChI=1S/C27H28F3N3O3S/c1-2-37(35,36)24-12-5-19(6-13-24)16-32-26(34)21-9-14-25(31-17-21)33-15-3-4-22(18-33)20-7-10-23(11-8-20)27(28,29)30/h5-14,17,22H,2-4,15-16,18H2,1H3,(H,32,34)
• InChIKey: FJMKHMZVTZQDNN-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.60
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide (CID 146298229) is N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc(N3CCCC(c4ccc(C(F)(F)F)cc4)C3)nc2)cc1.

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

The InChIKey is FJMKHMZVTZQDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3S/c1-2-37(35,36)24-12-5-19(6-13-24)16-32-26(34)21-9-14-25(31-17-21)33-15-3-4-22(18-33)20-7-10-23(11-8-20)27(28,29)30/h5-14,17,22H,2-4,15-16,18H2,1H3,(H,32,34).

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

N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 531.60 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethylsulfonylphenyl)methyl]-6-[3-[4-(trifluoromethyl)phenyl]piperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).