N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide

C17H11ClF5NO — CID 123973637

IUPACN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(F)c1)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF5NO/c18-13-4-1-11(7-12(13)17(21,22)23)9-24-16(25)6-3-10-2-5-14(19)15(20)8-10/h1-8H,9H2,(H,24,25)
InChIKeyQNKMQWIBQAUYAG-UHFFFAOYSA-N
MW375.72 g/mol
LogP4.97
Rot. Bonds4

About N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide (PubChem CID 123973637) has the molecular formula C17H11ClF5NO and a molecular weight of 375.72 g/mol. Its IUPAC name is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
PubChem CID123973637
Molecular FormulaC17H11ClF5NO
Molecular Weight375.72 g/mol
Exact Mass375.04
IUPAC NameN-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc(F)c(F)c1)NCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H11ClF5NO/c18-13-4-1-11(7-12(13)17(21,22)23)9-24-16(25)6-3-10-2-5-14(19)15(20)8-10/h1-8H,9H2,(H,24,25)
InChIKeyQNKMQWIBQAUYAG-UHFFFAOYSA-N
XLogP4.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.72
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 123282464
(E)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 90129447
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(3,5-dimethoxyphenyl)methyl]prop-2-enamide
CID 46673519
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)prop-2-enamide
CID 78783054
N-[(3,4-dichlorophenyl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 5049384
(E)-N-benzyl-3-(3-chloro-4-fluorophenyl)prop-2-enamide
CID 8713279
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 47099874
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N',N'-dimethylprop-2-enehydrazide
CID 9179882
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]prop-2-enamide
CID 33029863
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(2-fluorophenyl)prop-2-enamide
CID 18863151
3-(3,4-dichlorophenyl)-N-[[3-[[3-(3,4-dichlorophenyl)prop-2-enoylamino]methyl]phenyl]methyl]prop-2-enamide
CID 3261410
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide?
The IUPAC name of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide (CID 123973637) is N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide?
The canonical SMILES for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide is O=C(C=Cc1ccc(F)c(F)c1)NCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide?
The InChIKey is QNKMQWIBQAUYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF5NO/c18-13-4-1-11(7-12(13)17(21,22)23)9-24-16(25)6-3-10-2-5-14(19)15(20)8-10/h1-8H,9H2,(H,24,25).
What are the key properties of N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide?
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide has a molecular weight of 375.72 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(3,4-difluorophenyl)prop-2-enamide is sourced from PubChem (CID 123973637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).