(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide

C18H14F3N3O3 — CID 108815253

IUPAC(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C18H14F3N3O3/c1-26-14-6-3-11(7-15(14)27-2)24-18(25)10(8-22)9-23-13-5-4-12(19)16(20)17(13)21/h3-7,9,23H,1-2H3,(H,24,25)/b10-9-
InChIKeyAFXVZPZXJYOLAT-KTKRTIGZSA-N
MW377.32 g/mol
LogP3.58
Rot. Bonds6

About (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide (PubChem CID 108815253) has the molecular formula C18H14F3N3O3 and a molecular weight of 377.32 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
PubChem CID108815253
Molecular FormulaC18H14F3N3O3
Molecular Weight377.32 g/mol
Exact Mass377.10
IUPAC Name(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)c(F)c2F)cc1OC
InChIInChI=1S/C18H14F3N3O3/c1-26-14-6-3-11(7-15(14)27-2)24-18(25)10(8-22)9-23-13-5-4-12(19)16(20)17(13)21/h3-7,9,23H,1-2H3,(H,24,25)/b10-9-
InChIKeyAFXVZPZXJYOLAT-KTKRTIGZSA-N
XLogP3.58
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-hydroxy-2-methylanilino)prop-2-enamide
CID 108815017
(E)-2-cyano-3-(2,3-difluorophenyl)-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 78906091
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108814967
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)prop-2-enamide
CID 108815043
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108815087
4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoic acid
CID 108823132
(Z)-2-cyano-3-(3,4-dimethoxyanilino)-N-(2-methoxyphenyl)prop-2-enamide
CID 108820894
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)amino]prop-2-enamide
CID 108815262
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2-methylpropylamino)prop-2-enamide
CID 108814989
(Z)-2-cyano-N-propan-2-yl-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108829770
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide (CID 108815253) is (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\Nc2ccc(F)c(F)c2F)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide?
The InChIKey is AFXVZPZXJYOLAT-KTKRTIGZSA-N. The full InChI is InChI=1S/C18H14F3N3O3/c1-26-14-6-3-11(7-15(14)27-2)24-18(25)10(8-22)9-23-13-5-4-12(19)16(20)17(13)21/h3-7,9,23H,1-2H3,(H,24,25)/b10-9-.
What are the key properties of (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide?
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide has a molecular weight of 377.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide is sourced from PubChem (CID 108815253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).