(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide

C17H22F3NO3 — CID 100832650

IUPAC(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
SMILESCc1ccc([C@@H]2OCCC[C@H]2C(=O)NCC[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-11-4-6-12(7-5-11)15-13(3-2-10-24-15)16(23)21-9-8-14(22)17(18,19)20/h4-7,13-15,22H,2-3,8-10H2,1H3,(H,21,23)/t13-,14-,15+/m1/s1
InChIKeyLOSUZNPXWBUBPM-KFWWJZLASA-N
MW345.36 g/mol
LogP2.89
Rot. Bonds5

About (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide

(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide (PubChem CID 100832650) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
PubChem CID100832650
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
SMILESCc1ccc([C@@H]2OCCC[C@H]2C(=O)NCC[C@@H](O)C(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO3/c1-11-4-6-12(7-5-11)15-13(3-2-10-24-15)16(23)21-9-8-14(22)17(18,19)20/h4-7,13-15,22H,2-3,8-10H2,1H3,(H,21,23)/t13-,14-,15+/m1/s1
InChIKeyLOSUZNPXWBUBPM-KFWWJZLASA-N
XLogP2.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide with MolForge

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Related Compounds

N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
CID 120830094
2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
CID 120812341
2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
(2R,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565011
(2S,3R)-2-(4-methylphenyl)-N-(2H-tetrazol-5-yl)oxane-3-carboxamide
CID 96565010
5-[(2-phenyloxane-3-carbonyl)amino]pentanoic acid
CID 119235243
2-methyl-5-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]benzoic acid
CID 119255380

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide?
The IUPAC name of (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide (CID 100832650) is (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide.
What is the SMILES notation for (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide?
The canonical SMILES for (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide is Cc1ccc([C@@H]2OCCC[C@H]2C(=O)NCC[C@@H](O)C(F)(F)F)cc1.
What is the InChIKey of (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide?
The InChIKey is LOSUZNPXWBUBPM-KFWWJZLASA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-11-4-6-12(7-5-11)15-13(3-2-10-24-15)16(23)21-9-8-14(22)17(18,19)20/h4-7,13-15,22H,2-3,8-10H2,1H3,(H,21,23)/t13-,14-,15+/m1/s1.
What are the key properties of (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide?
(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide has a molecular weight of 345.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide is sourced from PubChem (CID 100832650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).