3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid

C18H14F3N3O2 — CID 174448819

IUPAC3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid
SMILESN#CC(C(=O)O)=C(NCc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)13-6-8-14(9-7-13)24-16(15(10-22)17(25)26)23-11-12-4-2-1-3-5-12/h1-9,23-24H,11H2,(H,25,26)
InChIKeyZXBATOZKFVMCSP-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.73
Rot. Bonds6

About 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid

3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid (PubChem CID 174448819) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid.

Molecular Properties

Compound Name3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid
PubChem CID174448819
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid
SMILESN#CC(C(=O)O)=C(NCc1ccccc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H14F3N3O2/c19-18(20,21)13-6-8-14(9-7-13)24-16(15(10-22)17(25)26)23-11-12-4-2-1-3-5-12/h1-9,23-24H,11H2,(H,25,26)
InChIKeyZXBATOZKFVMCSP-UHFFFAOYSA-N
XLogP3.73
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid 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

(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 54684141
1,2-dibenzyl-3-[4-(trifluoromethyl)phenyl]guanidine
CID 135029912
3-(benzylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42695490
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
3-N-benzyl-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109105061
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
(Z)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]but-2-enamide;ethane
CID 143933354
N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 26686373
(Z)-2-cyano-3-hydroxy-N,3-bis[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 54689640
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
ethyl (E)-2-cyano-3-[[(1S)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11553167
ethyl (E)-2-cyano-3-[[(1R)-1-phenylethyl]amino]-3-[4-(trifluoromethyl)anilino]prop-2-enoate
CID 11582161

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid?
The IUPAC name of 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid (CID 174448819) is 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid.
What is the SMILES notation for 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid?
The canonical SMILES for 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid is N#CC(C(=O)O)=C(NCc1ccccc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid?
The InChIKey is ZXBATOZKFVMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c19-18(20,21)13-6-8-14(9-7-13)24-16(15(10-22)17(25)26)23-11-12-4-2-1-3-5-12/h1-9,23-24H,11H2,(H,25,26).
What are the key properties of 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid?
3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid has a molecular weight of 361.32 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoic acid is sourced from PubChem (CID 174448819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).