(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C22H17ClF3N3O2 — CID 2080601

IUPAC(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O2/c1-13-8-15(9-16(11-27)21(30)28-12-18-4-3-7-31-18)14(2)29(13)17-5-6-20(23)19(10-17)22(24,25)26/h3-10H,12H2,1-2H3,(H,28,30)/b16-9+
InChIKeyOYGVQNQPAMDRLW-CXUHLZMHSA-N
MW447.84 g/mol
LogP5.58
Rot. Bonds5

About (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 2080601) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID2080601
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC Name(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N3O2/c1-13-8-15(9-16(11-27)21(30)28-12-18-4-3-7-31-18)14(2)29(13)17-5-6-20(23)19(10-17)22(24,25)26/h3-10H,12H2,1-2H3,(H,28,30)/b16-9+
InChIKeyOYGVQNQPAMDRLW-CXUHLZMHSA-N
XLogP5.58
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 4809586
methyl 3-[3-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1141726
methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3143922
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
CID 3692194
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3954868
3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 4012103
(E)-3-[1-(3-chloro-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851116
2-cyano-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 789481
2-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3761024
[2-(1H-indol-3-yl)-2-oxoethyl] (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 2441733
[2-(1H-indol-3-yl)-2-oxoethyl] (Z)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoate
CID 2441734

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 2080601) is (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is Cc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(C)n1-c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is OYGVQNQPAMDRLW-CXUHLZMHSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c1-13-8-15(9-16(11-27)21(30)28-12-18-4-3-7-31-18)14(2)29(13)17-5-6-20(23)19(10-17)22(24,25)26/h3-10H,12H2,1-2H3,(H,28,30)/b16-9+.
What are the key properties of (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 447.84 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 2080601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).