N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide

C19H15ClF6N2O2 — CID 46225306

IUPACN-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(CCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClF6N2O2/c20-14-3-5-15(6-4-14)28-16(29)2-1-7-27-17(30)11-8-12(18(21,22)23)10-13(9-11)19(24,25)26/h3-6,8-10H,1-2,7H2,(H,27,30)(H,28,29)
InChIKeyOCRRQEKHNZAYPW-UHFFFAOYSA-N
MW452.78 g/mol
LogP5.53
Rot. Bonds6

About N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide

N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 46225306) has the molecular formula C19H15ClF6N2O2 and a molecular weight of 452.78 g/mol. Its IUPAC name is N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID46225306
Molecular FormulaC19H15ClF6N2O2
Molecular Weight452.78 g/mol
Exact Mass452.07
IUPAC NameN-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(CCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H15ClF6N2O2/c20-14-3-5-15(6-4-14)28-16(29)2-1-7-27-17(30)11-8-12(18(21,22)23)10-13(9-11)19(24,25)26/h3-6,8-10H,1-2,7H2,(H,27,30)(H,28,29)
InChIKeyOCRRQEKHNZAYPW-UHFFFAOYSA-N
XLogP5.53
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.78
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chloroanilino)-3-oxopropyl]-3-methyl-5-(trifluoromethyl)benzamide;N'-(4-chlorophenyl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]propane-1,3-diamine
CID 161032958
N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
CID 55862973
4-chloro-N-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]benzamide
CID 7900650
N-[4-(4-chloroanilino)-4-oxobutyl]-2,2-dimethylpropanamide
CID 34753669
N-[4-(4-chloroanilino)-4-oxobutyl]-4-fluoro-2-iodobenzamide
CID 55861961
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
CID 132941155
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
N-[4-(4-chloroanilino)-4-oxobutyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55862592
N-[4-(4-chloroanilino)-4-oxobutyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55862340
5-[2-[3,5-bis(trifluoromethyl)benzoyl]hydrazinyl]-N-(4-nitrophenyl)-5-oxopentanamide
CID 3547370
4-chloro-N-[4-(2,5-dichloroanilino)-4-oxobutyl]benzamide
CID 9439469
N-(4-chlorophenyl)-4,4,4-trifluorobutanamide
CID 155941225

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide (CID 46225306) is N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide is O=C(CCCNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is OCRRQEKHNZAYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF6N2O2/c20-14-3-5-15(6-4-14)28-16(29)2-1-7-27-17(30)11-8-12(18(21,22)23)10-13(9-11)19(24,25)26/h3-6,8-10H,1-2,7H2,(H,27,30)(H,28,29).
What are the key properties of N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide?
N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 452.78 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloroanilino)-4-oxobutyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 46225306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).