(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C16H18F3N3O2 — CID 108826308

IUPAC(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCCCCCO)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)13-5-4-6-14(9-13)22-15(24)12(10-20)11-21-7-2-1-3-8-23/h4-6,9,11,21,23H,1-3,7-8H2,(H,22,24)/b12-11-
InChIKeyUWEGBLOUEKORTA-QXMHVHEDSA-N
MW341.33 g/mol
LogP2.80
Rot. Bonds8

About (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 108826308) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID108826308
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESN#C/C(=C/NCCCCCO)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)13-5-4-6-14(9-13)22-15(24)12(10-20)11-21-7-2-1-3-8-23/h4-6,9,11,21,23H,1-3,7-8H2,(H,22,24)/b12-11-
InChIKeyUWEGBLOUEKORTA-QXMHVHEDSA-N
XLogP2.80
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(Z)-2-cyano-3-(5-hydroxypentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816242
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826164
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-(3-nitrophenyl)prop-2-enamide
CID 108853428
(Z)-2-cyano-N-(3-hydroxyphenyl)-3-(3-hydroxypropylamino)prop-2-enamide
CID 108816974
(Z)-3-(butan-2-ylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826165
(Z)-2-cyano-3-[(4-sulfamoylphenyl)methylamino]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826261
(Z)-3-(2-chloroanilino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826138
3-[[(Z)-2-cyano-3-(pentylamino)prop-2-enoyl]amino]benzoic acid
CID 108816206
(Z)-2-cyano-N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 124661249
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826184
(Z)-2-cyano-3-(2,4-dimethylanilino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 108826228

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 108826308) is (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is N#C/C(=C/NCCCCCO)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is UWEGBLOUEKORTA-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)13-5-4-6-14(9-13)22-15(24)12(10-20)11-21-7-2-1-3-8-23/h4-6,9,11,21,23H,1-3,7-8H2,(H,22,24)/b12-11-.
What are the key properties of (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
(Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 341.33 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(5-hydroxypentylamino)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 108826308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).