N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide

C19H21F3N2O4 — CID 76899929

IUPACN-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cc(COCc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)15-3-1-2-14(8-15)11-27-12-16-9-17(24-28-16)18(25)23-10-13-4-6-26-7-5-13/h1-3,8-9,13H,4-7,10-12H2,(H,23,25)
InChIKeyWJXPXOUVUGWUJY-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.57
Rot. Bonds7

About N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide

N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide (PubChem CID 76899929) has the molecular formula C19H21F3N2O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide
PubChem CID76899929
Molecular FormulaC19H21F3N2O4
Molecular Weight398.38 g/mol
Exact Mass398.15
IUPAC NameN-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cc(COCc2cccc(C(F)(F)F)c2)on1
InChIInChI=1S/C19H21F3N2O4/c20-19(21,22)15-3-1-2-14(8-15)11-27-12-16-9-17(24-28-16)18(25)23-10-13-4-6-26-7-5-13/h1-3,8-9,13H,4-7,10-12H2,(H,23,25)
InChIKeyWJXPXOUVUGWUJY-UHFFFAOYSA-N
XLogP3.57
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3236843
5-(4-fluorophenyl)-N-(3-morpholin-4-ylpropyl)isoxazole-3-carboxamide
CID 3243233
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-fluorophenyl)-2-[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]oxy-propanoyl]amino]-7-oxo-hept-2-enoate
CID 6476893
benzyl (E,4S)-4-[[(2S)-2-[3-[(5-methylisoxazole-3-carbonyl)amino]-2-oxo-1-pyridyl]butanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
CID 6478681
4-({5-[(2,6-Difluorophenoxy)methyl]isoxazol-3-yl}carbonyl)-1-methyl-2-phenylpiperazine
CID 16188379
5-[(2,6-difluorophenoxy)methyl]-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)isoxazole-3-carboxamide
CID 16190068
5-[(2,6-difluorophenoxy)methyl]-N-(3-methoxybenzyl)-N-methylisoxazole-3-carboxamide
CID 16190913
N-(1-benzylpyrrolidin-3-yl)-5-[(2,4-difluorophenoxy)methyl]isoxazole-3-carboxamide
CID 16191250
5-[(2,6-difluorophenoxy)methyl]-N-(3-methoxybenzyl)-3-isoxazolecarboxamide
CID 16191321
5-[(2,6-difluorophenoxy)methyl]-N-(3,4-dimethoxybenzyl)-3-isoxazolecarboxamide
CID 16191429
N-benzyl-N-(cyclopropylmethyl)-5-[(2,6-difluorophenoxy)methyl]-3-isoxazolecarboxamide
CID 24790427
N-(3-cyclopentylpropyl)-5-[(2,4-difluorophenoxy)methyl]-N-methyl-3-isoxazolecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide (CID 76899929) is N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide is O=C(NCC1CCOCC1)c1cc(COCc2cccc(C(F)(F)F)c2)on1.
What is the InChIKey of N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide?
The InChIKey is WJXPXOUVUGWUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O4/c20-19(21,22)15-3-1-2-14(8-15)11-27-12-16-9-17(24-28-16)18(25)23-10-13-4-6-26-7-5-13/h1-3,8-9,13H,4-7,10-12H2,(H,23,25).
What are the key properties of N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide?
N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-5-[[3-(trifluoromethyl)phenyl]methoxymethyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 76899929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).