3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C21H19F3N2O3 — CID 59539723

IUPAC3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ncco3)cc(C(O)C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O3/c1-12-3-5-14(6-4-12)15-9-16(18(27)21(22,23)24)11-17(10-15)19(28)26-13(2)20-25-7-8-29-20/h3-11,13,18,27H,1-2H3,(H,26,28)/t13-,18?/m1/s1
InChIKeyMPJADSDODAGTJT-YJJYDOSJSA-N
MW404.39 g/mol
LogP4.74
Rot. Bonds5

About 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 59539723) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID59539723
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)N[C@H](C)c3ncco3)cc(C(O)C(F)(F)F)c2)cc1
InChIInChI=1S/C21H19F3N2O3/c1-12-3-5-14(6-4-12)15-9-16(18(27)21(22,23)24)11-17(10-15)19(28)26-13(2)20-25-7-8-29-20/h3-11,13,18,27H,1-2H3,(H,26,28)/t13-,18?/m1/s1
InChIKeyMPJADSDODAGTJT-YJJYDOSJSA-N
XLogP4.74
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714346
3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539759
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-methyl-1-oxidopyridin-1-ium-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539605
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714371
3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-methylsulfonylbenzamide
CID 67053786
3-(5-fluoropyridin-1-ium-2-yl)-N-[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 163993179
3-(4-methylphenyl)-N-[1-(2-methylpyrimidin-5-yl)ethyl]-5-(1,3-thiazol-2-yloxy)benzamide
CID 67053788
3-(5-methyl-2-pyridinyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)-N-[[2-(trifluoromethyl)pyrimidin-5-yl]methyl]benzamide
CID 59539601
3-cyclohexyl-5-(4-methylphenyl)-N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]benzamide
CID 58449362
3-[hydroxy(1,3-thiazol-2-yl)methyl]-5-(5-methyl-2-pyridinyl)-N-[(1R)-1-(2-methylpyrimidin-5-yl)ethyl]benzamide
CID 58188000
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 83288684
3-(5-methyl-2-pyridinyl)-5-(1,3-oxazol-2-yl)-N-[(1R)-1-pyrazin-2-ylethyl]benzamide
CID 70809971

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 59539723) is 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ncco3)cc(C(O)C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is MPJADSDODAGTJT-YJJYDOSJSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-12-3-5-14(6-4-12)15-9-16(18(27)21(22,23)24)11-17(10-15)19(28)26-13(2)20-25-7-8-29-20/h3-11,13,18,27H,1-2H3,(H,26,28)/t13-,18?/m1/s1.
What are the key properties of 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 404.39 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 59539723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).