N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide

C17H24FNO3 — CID 100849468

IUPACN-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide
SMILESC[C@@H]1CCCC[C@@H]1OCC(=O)NC[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-12-5-2-3-8-16(12)22-11-17(21)19-10-15(20)13-6-4-7-14(18)9-13/h4,6-7,9,12,15-16,20H,2-3,5,8,10-11H2,1H3,(H,19,21)/t12-,15-,16+/m1/s1
InChIKeyKYWHBGUHNDJJOB-WQVCFCJDSA-N
MW309.38 g/mol
LogP2.57
Rot. Bonds6

About N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide

N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide (PubChem CID 100849468) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide
PubChem CID100849468
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC NameN-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide
SMILESC[C@@H]1CCCC[C@@H]1OCC(=O)NC[C@@H](O)c1cccc(F)c1
InChIInChI=1S/C17H24FNO3/c1-12-5-2-3-8-16(12)22-11-17(21)19-10-15(20)13-6-4-7-14(18)9-13/h4,6-7,9,12,15-16,20H,2-3,5,8,10-11H2,1H3,(H,19,21)/t12-,15-,16+/m1/s1
InChIKeyKYWHBGUHNDJJOB-WQVCFCJDSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(methylamino)acetamide
CID 119755074
N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-(2-phenoxyethoxy)acetamide
CID 94806016
N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(2-methylphenyl)acetamide
CID 51094283
2-[[(1R)-1-cyclopentylethyl]amino]-1-(3-fluorophenyl)ethanol
CID 81396373
N-[2-(3-fluorophenyl)-2-hydroxyethyl]-2-(2,4,5-trifluorophenyl)acetamide
CID 167863503
2-methoxy-N-[3-[[2-[(1S,2S)-2-methylcyclohexyl]oxyacetyl]amino]phenyl]acetamide
CID 96532684
2-methyl-3-[[2-(2-methylcyclohexyl)oxyacetyl]amino]-3-phenylpropanoic acid
CID 119219183
(2S)-2-amino-N-[2-(3-fluorophenyl)-2-hydroxyethyl]propanamide
CID 119306982
2-(azepan-2-yl)-1-(3-fluorophenyl)ethanol
CID 79560091
1-(cyclobutanecarbonyl)-N-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]piperidine-4-carboxamide
CID 97206238
1-(3-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 60904161
1-(3-fluorophenyl)-2-[(3-methylcyclopentyl)amino]ethanol
CID 115652821

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide?
The IUPAC name of N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide (CID 100849468) is N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide.
What is the SMILES notation for N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide?
The canonical SMILES for N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide is C[C@@H]1CCCC[C@@H]1OCC(=O)NC[C@@H](O)c1cccc(F)c1.
What is the InChIKey of N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide?
The InChIKey is KYWHBGUHNDJJOB-WQVCFCJDSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-12-5-2-3-8-16(12)22-11-17(21)19-10-15(20)13-6-4-7-14(18)9-13/h4,6-7,9,12,15-16,20H,2-3,5,8,10-11H2,1H3,(H,19,21)/t12-,15-,16+/m1/s1.
What are the key properties of N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide?
N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide has a molecular weight of 309.38 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-fluorophenyl)-2-hydroxyethyl]-2-[(1S,2R)-2-methylcyclohexyl]oxyacetamide is sourced from PubChem (CID 100849468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).