2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide

C23H16ClF5N2O2 — CID 90959874

IUPAC2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)N(CC(F)(F)F)C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)cc1
InChIInChI=1S/C23H16ClF5N2O2/c1-13-2-4-14(5-3-13)21(32)31(12-23(27,28)29)22(33)17-8-7-16(11-18(17)24)30-20-9-6-15(25)10-19(20)26/h2-11,30H,12H2,1H3
InChIKeyDHWQVQSNZJZTGC-UHFFFAOYSA-N
MW482.84 g/mol
LogP6.52
Rot. Bonds5

About 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide

2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 90959874) has the molecular formula C23H16ClF5N2O2 and a molecular weight of 482.84 g/mol. Its IUPAC name is 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID90959874
Molecular FormulaC23H16ClF5N2O2
Molecular Weight482.84 g/mol
Exact Mass482.08
IUPAC Name2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCc1ccc(C(=O)N(CC(F)(F)F)C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)cc1
InChIInChI=1S/C23H16ClF5N2O2/c1-13-2-4-14(5-3-13)21(32)31(12-23(27,28)29)22(33)17-8-7-16(11-18(17)24)30-20-9-6-15(25)10-19(20)26/h2-11,30H,12H2,1H3
InChIKeyDHWQVQSNZJZTGC-UHFFFAOYSA-N
XLogP6.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(4-chloro-2-fluoroanilino)-N-cyclohexyl-N-(4-methylbenzoyl)benzamide
CID 91301897
4-chloro-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(2-hydroxyethyl)benzamide
CID 58677556
N-benzyl-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methylbenzamide
CID 11409234
N-(2-amino-2-oxoethyl)-3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methoxybenzamide
CID 11465633
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-4-methyl-N-phenylbenzamide
CID 141106486
3-[2-chloro-4-(2,4-difluoroanilino)phenyl]-2-(4-methylphenyl)-2-(morpholin-4-ylmethyl)-3-oxopropanamide
CID 87928352
3-fluoro-4-(4-methylanilino)benzoic acid
CID 82294597
3-[2-chloro-4-(2,4-difluoroanilino)benzoyl]-N-(1-hydroxybutan-2-yl)-4-methylbenzamide
CID 58677675
[4-(2,4-difluoroanilino)phenyl]-(2-methoxy-5-methylphenyl)methanone
CID 142171196
[5-[(Z)-1-amino-2-(2-hydroxyethylamino)ethenyl]-2-methylphenyl]-[2-chloro-4-(2,4-difluoroanilino)phenyl]methanone
CID 143241599
1-[4-(2,4-difluoroanilino)phenyl]ethanone
CID 82536666
4-(3-chloro-4-fluoroanilino)-3-fluorobenzoic acid
CID 55108022

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide (CID 90959874) is 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide is Cc1ccc(C(=O)N(CC(F)(F)F)C(=O)c2ccc(Nc3ccc(F)cc3F)cc2Cl)cc1.
What is the InChIKey of 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is DHWQVQSNZJZTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF5N2O2/c1-13-2-4-14(5-3-13)21(32)31(12-23(27,28)29)22(33)17-8-7-16(11-18(17)24)30-20-9-6-15(25)10-19(20)26/h2-11,30H,12H2,1H3.
What are the key properties of 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide?
2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 482.84 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2,4-difluoroanilino)-N-(4-methylbenzoyl)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 90959874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).