N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C17H20F3NO2 — CID 111460408

IUPACN-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)NCC1CCCC(O)C1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)14-7-4-12(5-8-14)6-9-16(23)21-11-13-2-1-3-15(22)10-13/h4-9,13,15,22H,1-3,10-11H2,(H,21,23)
InChIKeyYOCQTPNBLYNVBH-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.39
Rot. Bonds4

About N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 111460408) has the molecular formula C17H20F3NO2 and a molecular weight of 327.35 g/mol. Its IUPAC name is N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID111460408
Molecular FormulaC17H20F3NO2
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC NameN-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc(C(F)(F)F)cc1)NCC1CCCC(O)C1
InChIInChI=1S/C17H20F3NO2/c18-17(19,20)14-7-4-12(5-8-14)6-9-16(23)21-11-13-2-1-3-15(22)10-13/h4-9,13,15,22H,1-3,10-11H2,(H,21,23)
InChIKeyYOCQTPNBLYNVBH-UHFFFAOYSA-N
XLogP3.39
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3-hydroxycyclopentyl)methyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 103280113
3-(5-fluoro-3-pyridinyl)-N-[(3-hydroxycyclohexyl)methyl]prop-2-enamide
CID 111460349
N-[(3-hydroxycyclohexyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111460494
1-[(3-hydroxycyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111486817
3-[[4-(trifluoromethyl)anilino]methyl]cyclohexan-1-ol
CID 106129728
4-[3-[(3-hydroxycyclobutyl)methylamino]-3-oxoprop-1-enyl]benzamide
CID 77109915
(E)-N-[(3-hydroxycyclohexyl)methyl]-3-(2-nitrophenyl)prop-2-enamide
CID 111460122
N-[(3-hydroxycyclohexyl)methyl]-4-methyl-4-phenylpentanamide
CID 109379723
1-[(3-hydroxycyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 111503910
4-tert-butyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691136
N-[(3-hydroxycyclohexyl)methyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 111459667
(E)-N-[2-(3-methoxyazetidin-1-yl)-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 176761354

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 111460408) is N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(C=Cc1ccc(C(F)(F)F)cc1)NCC1CCCC(O)C1.
What is the InChIKey of N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is YOCQTPNBLYNVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO2/c18-17(19,20)14-7-4-12(5-8-14)6-9-16(23)21-11-13-2-1-3-15(22)10-13/h4-9,13,15,22H,1-3,10-11H2,(H,21,23).
What are the key properties of N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 327.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxycyclohexyl)methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 111460408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).