N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide

C18H12ClF3N2O2 — CID 15181275

IUPACN-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12ClF3N2O2/c1-10-8-13(19)6-7-15(10)24-17(26)14(9-23)16(25)11-2-4-12(5-3-11)18(20,21)22/h2-8,14H,1H3,(H,24,26)
InChIKeyJTTZHYOJKCGCGW-UHFFFAOYSA-N
MW380.75 g/mol
LogP4.63
Rot. Bonds4

About N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide

N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 15181275) has the molecular formula C18H12ClF3N2O2 and a molecular weight of 380.75 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID15181275
Molecular FormulaC18H12ClF3N2O2
Molecular Weight380.75 g/mol
Exact Mass380.05
IUPAC NameN-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCc1cc(Cl)ccc1NC(=O)C(C#N)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H12ClF3N2O2/c1-10-8-13(19)6-7-15(10)24-17(26)14(9-23)16(25)11-2-4-12(5-3-11)18(20,21)22/h2-8,14H,1H3,(H,24,26)
InChIKeyJTTZHYOJKCGCGW-UHFFFAOYSA-N
XLogP4.63
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.75
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,4-dichlorophenyl)-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 15181235
N-(4-chloro-2-methylphenyl)-2-cyanobutanamide
CID 55207021
N-(4-chloro-2-methylphenyl)-2,2-difluoroacetamide
CID 103605147
[4-[[2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]phenyl] thiocyanate
CID 15181312
N-(4-chloro-2-methylphenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109038512
N-(4-chloro-2-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 41171917
2-cyano-N-(3-methoxypropyl)-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 47052858
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
(2R)-2-cyano-3-oxo-N-[4-(trifluoromethyl)phenyl]butanamide
CID 155903757
4-N-(4-chloro-2-methylphenyl)-1-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109049900
N-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197436
N-(4-chloro-2-methylphenyl)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 166070249

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide (CID 15181275) is N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide is Cc1cc(Cl)ccc1NC(=O)C(C#N)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is JTTZHYOJKCGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O2/c1-10-8-13(19)6-7-15(10)24-17(26)14(9-23)16(25)11-2-4-12(5-3-11)18(20,21)22/h2-8,14H,1H3,(H,24,26).
What are the key properties of N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide?
N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 380.75 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2-cyano-3-oxo-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 15181275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).