N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide

C17H22F3NO2 — CID 111447585

IUPACN-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCC(C)CC(C)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-11(8-13(3)22)10-21-16(23)9-12(2)14-4-6-15(7-5-14)17(18,19)20/h4-7,9,11,13,22H,8,10H2,1-3H3,(H,21,23)
InChIKeyUHQMGXVXEPXPAN-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.63
Rot. Bonds6

About N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide

N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide (PubChem CID 111447585) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
PubChem CID111447585
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC NameN-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
SMILESCC(=CC(=O)NCC(C)CC(C)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO2/c1-11(8-13(3)22)10-21-16(23)9-12(2)14-4-6-15(7-5-14)17(18,19)20/h4-7,9,11,13,22H,8,10H2,1-3H3,(H,21,23)
InChIKeyUHQMGXVXEPXPAN-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.63
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

1-(4-hydroxy-2-methylpentyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 111454154
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
CID 111970449
(Z)-N-(1H-pyrazol-5-ylmethyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 51100715
4-tert-butyl-N-[1-[(4-hydroxy-2-methylpentyl)amino]-1-oxopropan-2-yl]benzamide
CID 111447068
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
(Z)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 110003158
2,2,2-trifluoro-N-(4-hydroxy-2-methylpentyl)acetamide
CID 130901653
N-[(2S)-2-hydroxypropyl]-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 51471474
4-(difluoromethoxy)-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111447534
N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]but-2-enamide
CID 126796102
N'-(4-tert-butylphenyl)-N-(4-hydroxy-2-methylpentyl)oxamide
CID 111456250
N-(4-hydroxy-2-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 111447673

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The IUPAC name of N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide (CID 111447585) is N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide.
What is the SMILES notation for N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The canonical SMILES for N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide is CC(=CC(=O)NCC(C)CC(C)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
The InChIKey is UHQMGXVXEPXPAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-11(8-13(3)22)10-21-16(23)9-12(2)14-4-6-15(7-5-14)17(18,19)20/h4-7,9,11,13,22H,8,10H2,1-3H3,(H,21,23).
What are the key properties of N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide?
N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide has a molecular weight of 329.36 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylpentyl)-3-[4-(trifluoromethyl)phenyl]but-2-enamide is sourced from PubChem (CID 111447585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).