(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide

C21H22F3N3O2 — CID 7912293

IUPAC(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H22F3N3O2/c1-14-10-16(11-17(13-25)20(28)26-8-5-9-29-3)15(2)27(14)19-7-4-6-18(12-19)21(22,23)24/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,28)/b17-11+
InChIKeyINAQCQMESYFALW-GZTJUZNOSA-N
MW405.42 g/mol
LogP4.17
Rot. Bonds7

About (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide

(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide (PubChem CID 7912293) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
PubChem CID7912293
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C21H22F3N3O2/c1-14-10-16(11-17(13-25)20(28)26-8-5-9-29-3)15(2)27(14)19-7-4-6-18(12-19)21(22,23)24/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,28)/b17-11+
InChIKeyINAQCQMESYFALW-GZTJUZNOSA-N
XLogP4.17
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227234
(Z)-2-cyano-3-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126242502
(Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2388853
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 4562438
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-phenylmethoxyphenyl)pyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126251451
2-cyano-3-[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
CID 5144116
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
3-[3-[(Z)-3-anilino-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 1352999
methyl 3-[3-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 3143922

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide (CID 7912293) is (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
The InChIKey is INAQCQMESYFALW-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-14-10-16(11-17(13-25)20(28)26-8-5-9-29-3)15(2)27(14)19-7-4-6-18(12-19)21(22,23)24/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,26,28)/b17-11+.
What are the key properties of (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide?
(E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide has a molecular weight of 405.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-N-(3-methoxypropyl)prop-2-enamide is sourced from PubChem (CID 7912293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).