5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide

C16H16F4N2O4 — CID 56666677

IUPAC5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
SMILESCC[C@H](CO)NC(=O)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO
InChIInChI=1S/C16H16F4N2O4/c1-2-9(6-23)21-15(25)13-10(7-24)14(26-22-13)8-3-4-11(12(17)5-8)16(18,19)20/h3-5,9,23-24H,2,6-7H2,1H3,(H,21,25)/t9-/m1/s1
InChIKeyVTKFNIGSZMDOSC-SECBINFHSA-N
MW376.31 g/mol
LogP2.49
Rot. Bonds6

About 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide

5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 56666677) has the molecular formula C16H16F4N2O4 and a molecular weight of 376.31 g/mol. Its IUPAC name is 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID56666677
Molecular FormulaC16H16F4N2O4
Molecular Weight376.31 g/mol
Exact Mass376.10
IUPAC Name5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
SMILESCC[C@H](CO)NC(=O)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO
InChIInChI=1S/C16H16F4N2O4/c1-2-9(6-23)21-15(25)13-10(7-24)14(26-22-13)8-3-4-11(12(17)5-8)16(18,19)20/h3-5,9,23-24H,2,6-7H2,1H3,(H,21,25)/t9-/m1/s1
InChIKeyVTKFNIGSZMDOSC-SECBINFHSA-N
XLogP2.49
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.31
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-5-(4-methylphenyl)-1,2-oxazole-3-carboxamide
CID 1093781
(1R,3S)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181771
4-chloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
CID 25182447
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 52918271
N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-4-[[[(2S)-1,1,1-trifluoropropan-2-yl]amino]methyl]-1,2-oxazole-3-carboxamide
CID 54586192
N-cyclohexyl-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093785
N-cyclohexyl-5-(4-fluorophenyl)-3-isoxazolecarboxamide
CID 15992620
(1R,3S)-4-chloro-N-(3-hydroxycyclopentyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181770
(1S,3R)-4-chloro-N-(3-hydroxycyclopentyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25181911
Cis-4-Chloro-N-(4-hydroxycyclohexyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 25182169
5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-4-methyl-1,2-oxazole-3-carboxamide
CID 25182737
4-((Cyclopropylamino)methyl)-N-((1R,3S)-3-hydroxycyclohexyl)-5-(4-(trifluoromethyl)phenyl)isoxazole-3-carboxamide
CID 46847337

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide (CID 56666677) is 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide is CC[C@H](CO)NC(=O)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO.
What is the InChIKey of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is VTKFNIGSZMDOSC-SECBINFHSA-N. The full InChI is InChI=1S/C16H16F4N2O4/c1-2-9(6-23)21-15(25)13-10(7-24)14(26-22-13)8-3-4-11(12(17)5-8)16(18,19)20/h3-5,9,23-24H,2,6-7H2,1H3,(H,21,25)/t9-/m1/s1.
What are the key properties of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 376.31 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-[(2R)-1-hydroxybutan-2-yl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 56666677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).