(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide

C17H12ClF3N4O — CID 108859834

IUPAC(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C17H12ClF3N4O/c18-14-7-13(5-6-15(14)23)25-16(26)10(8-22)9-24-12-3-1-11(2-4-12)17(19,20)21/h1-7,9,24H,23H2,(H,25,26)/b10-9-
InChIKeyXZFCFSYGSQIDDO-KTKRTIGZSA-N
MW380.76 g/mol
LogP4.40
Rot. Bonds4

About (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide

(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide (PubChem CID 108859834) has the molecular formula C17H12ClF3N4O and a molecular weight of 380.76 g/mol. Its IUPAC name is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
PubChem CID108859834
Molecular FormulaC17H12ClF3N4O
Molecular Weight380.76 g/mol
Exact Mass380.07
IUPAC Name(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(N)c(Cl)c1
InChIInChI=1S/C17H12ClF3N4O/c18-14-7-13(5-6-15(14)23)25-16(26)10(8-22)9-24-12-3-1-11(2-4-12)17(19,20)21/h1-7,9,24H,23H2,(H,25,26)/b10-9-
InChIKeyXZFCFSYGSQIDDO-KTKRTIGZSA-N
XLogP4.40
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.76
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2,5-dichloroanilino)prop-2-enamide
CID 108859256
(Z)-N-(4-amino-3-chlorophenyl)-3-(3-bromoanilino)-2-cyanoprop-2-enamide
CID 108859670
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108824566
(Z)-N-(4-acetylphenyl)-3-(4-amino-3-chloroanilino)-2-cyanoprop-2-enamide
CID 108856337
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108859278
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108853923
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108859538
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108859232
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108858859
4-[[(Z)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819347

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide (CID 108859834) is (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide is N#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(N)c(Cl)c1.
What is the InChIKey of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The InChIKey is XZFCFSYGSQIDDO-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H12ClF3N4O/c18-14-7-13(5-6-15(14)23)25-16(26)10(8-22)9-24-12-3-1-11(2-4-12)17(19,20)21/h1-7,9,24H,23H2,(H,25,26)/b10-9-.
What are the key properties of (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
(Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide has a molecular weight of 380.76 g/mol, XLogP of 4.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-3-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide is sourced from PubChem (CID 108859834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).