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

C18H13ClF3N3O — CID 108839814

IUPAC(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClF3N3O/c19-15-5-1-12(2-6-15)10-25-17(26)13(9-23)11-24-16-7-3-14(4-8-16)18(20,21)22/h1-8,11,24H,10H2,(H,25,26)/b13-11-
InChIKeyPGXGBQVIDKCEJM-QBFSEMIESA-N
MW379.77 g/mol
LogP4.49
Rot. Bonds5

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

(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide (PubChem CID 108839814) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
PubChem CID108839814
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H13ClF3N3O/c19-15-5-1-12(2-6-15)10-25-17(26)13(9-23)11-24-16-7-3-14(4-8-16)18(20,21)22/h1-8,11,24H,10H2,(H,25,26)/b13-11-
InChIKeyPGXGBQVIDKCEJM-QBFSEMIESA-N
XLogP4.49
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-chlorophenyl)methyl]-2-cyano-3-(2,5-difluoroanilino)prop-2-enamide
CID 108839816
(Z)-3-(4-amino-3-chloroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839617
(Z)-N-benzyl-3-[3,5-bis(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108842312
(Z)-3-(3-bromoanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839732
(Z)-3-(4-chloroanilino)-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837382
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108839715
(Z)-3-(5-chloro-2-methylanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839591
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108839528
(Z)-2-cyano-N-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108839068
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(2-ethylanilino)prop-2-enamide
CID 108839743
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 108839639
(Z)-N-(2-chlorophenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108824566

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The IUPAC name of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide (CID 108839814) is (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide.
What is the SMILES notation for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The canonical SMILES for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide is N#C/C(=C/Nc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
The InChIKey is PGXGBQVIDKCEJM-QBFSEMIESA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c19-15-5-1-12(2-6-15)10-25-17(26)13(9-23)11-24-16-7-3-14(4-8-16)18(20,21)22/h1-8,11,24H,10H2,(H,25,26)/b13-11-.
What are the key properties of (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide?
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide has a molecular weight of 379.77 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide is sourced from PubChem (CID 108839814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).