N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide

C24H22F7N3O4S — CID 25071726

About N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 25071726) has the molecular formula C24H22F7N3O4S and a molecular weight of 581.51 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide
• PubChem CID: 25071726
• Molecular Formula: C24H22F7N3O4S
• Molecular Weight: 581.51 g/mol
• Exact Mass: 581.12
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide
• SMILES: CS(=O)(=O)N1CCC(NC(=O)/C=C/c2ccc(F)cc2)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C24H22F7N3O4S/c1-39(37,38)34-10-8-22(9-11-34,33-20(35)7-4-15-2-5-18(25)6-3-15)21(36)32-19-13-16(23(26,27)28)12-17(14-19)24(29,30)31/h2-7,12-14H,8-11H2,1H3,(H,32,36)(H,33,35)/b7-4+
• InChIKey: HHEAKGKQXAAMRA-QPJJXVBHSA-N
• XLogP: 4.43
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide (CID 25071726) is N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(NC(=O)/C=C/c2ccc(F)cc2)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide?

The InChIKey is HHEAKGKQXAAMRA-QPJJXVBHSA-N. The full InChI is InChI=1S/C24H22F7N3O4S/c1-39(37,38)34-10-8-22(9-11-34,33-20(35)7-4-15-2-5-18(25)6-3-15)21(36)32-19-13-16(23(26,27)28)12-17(14-19)24(29,30)31/h2-7,12-14H,8-11H2,1H3,(H,32,36)(H,33,35)/b7-4+.

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide?

N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 581.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25071726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).