(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide

C19H15ClF3N3O3 — CID 108850545

IUPAC(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N3O3/c1-28-13-4-6-17(29-2)16(8-13)26-18(27)11(9-24)10-25-15-5-3-12(20)7-14(15)19(21,22)23/h3-8,10,25H,1-2H3,(H,26,27)/b11-10-
InChIKeyLRSIGCZZKYHJIC-KHPPLWFESA-N
MW425.79 g/mol
LogP4.83
Rot. Bonds6

About (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide

(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide (PubChem CID 108850545) has the molecular formula C19H15ClF3N3O3 and a molecular weight of 425.79 g/mol. Its IUPAC name is (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
PubChem CID108850545
Molecular FormulaC19H15ClF3N3O3
Molecular Weight425.79 g/mol
Exact Mass425.08
IUPAC Name(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(OC)c(NC(=O)/C(C#N)=C\Nc2ccc(Cl)cc2C(F)(F)F)c1
InChIInChI=1S/C19H15ClF3N3O3/c1-28-13-4-6-17(29-2)16(8-13)26-18(27)11(9-24)10-25-15-5-3-12(20)7-14(15)19(21,22)23/h3-8,10,25H,1-2H3,(H,26,27)/b11-10-
InChIKeyLRSIGCZZKYHJIC-KHPPLWFESA-N
XLogP4.83
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.79
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-chloro-2-methoxyphenyl)-2-cyano-3-[4-(trifluoromethyl)anilino]prop-2-enamide
CID 108827922
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108827621
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858177
(Z)-2-cyano-3-(2,6-dichloroanilino)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 108850548
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2,4-dimethylanilino)prop-2-enamide
CID 108827720
(Z)-3-(4-amino-2-chloroanilino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827724
(Z)-3-(4-chloro-2-methylanilino)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 108858262
(Z)-2-cyano-3-(2,5-dimethoxyanilino)-N-(4-methoxyphenyl)prop-2-enamide
CID 108828446
(Z)-N-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108815960
(Z)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(2-hydroxy-5-methylanilino)prop-2-enamide
CID 108850428
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(2-cyanoanilino)prop-2-enamide
CID 108827636
(Z)-N-(5-chloro-2-methoxyphenyl)-2-cyano-3-(4-hydroxyanilino)prop-2-enamide
CID 108827638

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide (CID 108850545) is (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide is COc1ccc(OC)c(NC(=O)/C(C#N)=C\Nc2ccc(Cl)cc2C(F)(F)F)c1.
What is the InChIKey of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
The InChIKey is LRSIGCZZKYHJIC-KHPPLWFESA-N. The full InChI is InChI=1S/C19H15ClF3N3O3/c1-28-13-4-6-17(29-2)16(8-13)26-18(27)11(9-24)10-25-15-5-3-12(20)7-14(15)19(21,22)23/h3-8,10,25H,1-2H3,(H,26,27)/b11-10-.
What are the key properties of (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide?
(Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide has a molecular weight of 425.79 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-chloro-2-(trifluoromethyl)anilino]-2-cyano-N-(2,5-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108850545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).