(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C17H14F3N3O — CID 126245832

IUPAC(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCn1cccc1/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O/c1-2-23-8-4-7-15(23)9-12(11-21)16(24)22-14-6-3-5-13(10-14)17(18,19)20/h3-10H,2H2,1H3,(H,22,24)/b12-9-
InChIKeyHYHFIBNDAIVTND-XFXZXTDPSA-N
MW333.31 g/mol
LogP4.07
Rot. Bonds4

About (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 126245832) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID126245832
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCCn1cccc1/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O/c1-2-23-8-4-7-15(23)9-12(11-21)16(24)22-14-6-3-5-13(10-14)17(18,19)20/h3-10H,2H2,1H3,(H,22,24)/b12-9-
InChIKeyHYHFIBNDAIVTND-XFXZXTDPSA-N
XLogP4.07
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 54.07
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 126235573
(Z)-2-cyano-3-(dipropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826338
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 93045438
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-3-(3-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 1268582
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826267
2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4098860
(Z)-3-[3-bromo-4-(diethylamino)phenyl]-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 126247313

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 126245832) is (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is CCn1cccc1/C=C(/C#N)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HYHFIBNDAIVTND-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H14F3N3O/c1-2-23-8-4-7-15(23)9-12(11-21)16(24)22-14-6-3-5-13(10-14)17(18,19)20/h3-10H,2H2,1H3,(H,22,24)/b12-9-.
What are the key properties of (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 333.31 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(1-ethylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 126245832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).