N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C25H29F4N3O6S — CID 146071605

IUPACN-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN3O4S.C2HF3O2/c1-2-3-14-25-22(28)17-12-15-27(16-13-17)23(29)18-4-8-20(9-5-18)26-32(30,31)21-10-6-19(24)7-11-21;3-2(4,5)1(6)7/h4-11,17,26H,2-3,12-16H2,1H3,(H,25,28);(H,6,7)
InChIKeyWDQBPRPWFQIPKT-UHFFFAOYSA-N
MW575.58 g/mol
LogP4.03
Rot. Bonds8

About N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 146071605) has the molecular formula C25H29F4N3O6S and a molecular weight of 575.58 g/mol. Its IUPAC name is N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID146071605
Molecular FormulaC25H29F4N3O6S
Molecular Weight575.58 g/mol
Exact Mass575.17
IUPAC NameN-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCCCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28FN3O4S.C2HF3O2/c1-2-3-14-25-22(28)17-12-15-27(16-13-17)23(29)18-4-8-20(9-5-18)26-32(30,31)21-10-6-19(24)7-11-21;3-2(4,5)1(6)7/h4-11,17,26H,2-3,12-16H2,1H3,(H,25,28);(H,6,7)
InChIKeyWDQBPRPWFQIPKT-UHFFFAOYSA-N
XLogP4.03
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 20973095
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
N-propyl-1-[4-[(4-propylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide
CID 20973149
N-cyclopentyl-1-[4-[(4-methylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 146062956
4-fluoro-N-[4-(4-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 17492250
4-fluoro-N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 78802442
(3S)-N-butyl-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]piperidine-3-carboxamide
CID 92729196
N-(4-fluorophenyl)-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 56544473
N-[4-(ethylsulfamoyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17224011
N-[4-(4-aminopiperidine-1-carbonyl)phenyl]-4-fluorobenzenesulfonamide
CID 119374441
1-(4-fluorobenzoyl)-N-[4-(3-methoxypropylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 17224019
N-[4-(butan-2-ylsulfamoyl)phenyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 17223986

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 146071605) is N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CCCCNC(=O)C1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WDQBPRPWFQIPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O4S.C2HF3O2/c1-2-3-14-25-22(28)17-12-15-27(16-13-17)23(29)18-4-8-20(9-5-18)26-32(30,31)21-10-6-19(24)7-11-21;3-2(4,5)1(6)7/h4-11,17,26H,2-3,12-16H2,1H3,(H,25,28);(H,6,7).
What are the key properties of N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.58 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).