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

C15H14F3N3O — CID 108826267

IUPAC(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/N1CCCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)12-4-3-5-13(8-12)20-14(22)11(9-19)10-21-6-1-2-7-21/h3-5,8,10H,1-2,6-7H2,(H,20,22)/b11-10-
InChIKeySXRSZVPXXRVEOR-KHPPLWFESA-N
MW309.29 g/mol
LogP3.15
Rot. Bonds3

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

(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826267) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826267
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/N1CCCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)12-4-3-5-13(8-12)20-14(22)11(9-19)10-21-6-1-2-7-21/h3-5,8,10H,1-2,6-7H2,(H,20,22)/b11-10-
InChIKeySXRSZVPXXRVEOR-KHPPLWFESA-N
XLogP3.15
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.15
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

(Z)-2-cyano-3-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826405
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826155
(Z)-2-cyano-3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826365
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6245733
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
3-(2-bromophenyl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 5124565
(Z)-2-(piperidine-1-carbonyl)-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
CID 108862166
(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
(Z)-3-(4-bromothiophen-2-yl)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 99910341

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826267) is (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/N1CCCC1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is SXRSZVPXXRVEOR-KHPPLWFESA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-15(17,18)12-4-3-5-13(8-12)20-14(22)11(9-19)10-21-6-1-2-7-21/h3-5,8,10H,1-2,6-7H2,(H,20,22)/b11-10-.
What are the key properties of (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 309.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).