N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide

C23H19F4N3O3S — CID 55765362

IUPACN-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C23H19F4N3O3S/c24-17-6-2-1-5-15(17)21(32)29-14-9-10-18(16(13-14)23(25,26)27)30-20(31)8-3-11-28-22(33)19-7-4-12-34-19/h1-2,4-7,9-10,12-13H,3,8,11H2,(H,28,33)(H,29,32)(H,30,31)
InChIKeyZPRHOWXAYZGZOP-UHFFFAOYSA-N
MW493.48 g/mol
LogP5.31
Rot. Bonds8

About N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide

N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide (PubChem CID 55765362) has the molecular formula C23H19F4N3O3S and a molecular weight of 493.48 g/mol. Its IUPAC name is N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
PubChem CID55765362
Molecular FormulaC23H19F4N3O3S
Molecular Weight493.48 g/mol
Exact Mass493.11
IUPAC NameN-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
SMILESO=C(CCCNC(=O)c1cccs1)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F
InChIInChI=1S/C23H19F4N3O3S/c24-17-6-2-1-5-15(17)21(32)29-14-9-10-18(16(13-14)23(25,26)27)30-20(31)8-3-11-28-22(33)19-7-4-12-34-19/h1-2,4-7,9-10,12-13H,3,8,11H2,(H,28,33)(H,29,32)(H,30,31)
InChIKeyZPRHOWXAYZGZOP-UHFFFAOYSA-N
XLogP5.31
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.48
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(dimethylamino)-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide
CID 55642461
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-3-methylthiophene-2-carboxamide
CID 55765460
methyl 2-[4-(thiophene-2-carbonylamino)butanoylamino]benzoate
CID 39753213
2-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24583903
N-[4-[[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765591
5-bromo-2-fluoro-N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]benzamide
CID 55765621
N-[4-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 55765741
N-[3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 31518611
2-fluoro-N-[4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]-3-(trifluoromethyl)phenyl]benzamide
CID 112831150
N-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 52638821
N-[3-(4-chloro-2-fluoroanilino)-3-oxopropyl]thiophene-2-carboxamide
CID 17499621
2-fluoro-N-[4-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-3-(trifluoromethyl)phenyl]benzamide
CID 55765240

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide (CID 55765362) is N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide is O=C(CCCNC(=O)c1cccs1)Nc1ccc(NC(=O)c2ccccc2F)cc1C(F)(F)F.
What is the InChIKey of N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
The InChIKey is ZPRHOWXAYZGZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N3O3S/c24-17-6-2-1-5-15(17)21(32)29-14-9-10-18(16(13-14)23(25,26)27)30-20(31)8-3-11-28-22(33)19-7-4-12-34-19/h1-2,4-7,9-10,12-13H,3,8,11H2,(H,28,33)(H,29,32)(H,30,31).
What are the key properties of N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide?
N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide has a molecular weight of 493.48 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2-fluorobenzoyl)amino]-2-(trifluoromethyl)anilino]-4-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 55765362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).