(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

C16H15F3N2O2 — CID 674857

IUPAC(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cccc(C(F)(F)F)c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)13-4-1-3-11(8-13)7-12(9-20)15(22)21-10-14-5-2-6-23-14/h1,3-4,7-8,14H,2,5-6,10H2,(H,21,22)/b12-7-/t14-/m0/s1
InChIKeyRMFHJEFYUHZBKF-VDBIKXPHSA-N
MW324.30 g/mol
LogP2.91
Rot. Bonds4

About (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 674857) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID674857
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/c1cccc(C(F)(F)F)c1)C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C16H15F3N2O2/c17-16(18,19)13-4-1-3-11(8-13)7-12(9-20)15(22)21-10-14-5-2-6-23-14/h1,3-4,7-8,14H,2,5-6,10H2,(H,21,22)/b12-7-/t14-/m0/s1
InChIKeyRMFHJEFYUHZBKF-VDBIKXPHSA-N
XLogP2.91
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.91
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-N-[[(2R)-oxolan-2-yl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 1085187
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(E)-3-(4-tert-butylphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 789332
2-cyano-3-(3,4-dichlorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3118609
2-cyano-N-(oxolan-2-ylmethyl)-3-pyridin-4-ylprop-2-enamide
CID 3743804
2-chloro-N-[3-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]phenyl]benzamide
CID 7912001
2-cyano-N-cyclohexyl-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 4050122
(E)-2-cyano-3-(4-methylsulfanylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128367
2-cyano-N-(oxolan-2-ylmethyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 3118606
(Z)-2-cyano-3-[4-(difluoromethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6387176

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 674857) is (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/c1cccc(C(F)(F)F)c1)C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is RMFHJEFYUHZBKF-VDBIKXPHSA-N. The full InChI is InChI=1S/C16H15F3N2O2/c17-16(18,19)13-4-1-3-11(8-13)7-12(9-20)15(22)21-10-14-5-2-6-23-14/h1,3-4,7-8,14H,2,5-6,10H2,(H,21,22)/b12-7-/t14-/m0/s1.
What are the key properties of (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 324.30 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 674857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).