(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

C16H15F3N2O2 — CID 29056700

IUPAC(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CCc2onc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C16H15F3N2O2/c1-9-5-6-13-12(7-9)14(21-23-13)15(22)20-11-4-2-3-10(8-11)16(17,18)19/h2-4,8-9H,5-7H2,1H3,(H,20,22)/t9-/m0/s1
InChIKeyNLNDFTAZKRKAEJ-VIFPVBQESA-N
MW324.30 g/mol
LogP4.07
Rot. Bonds2

About (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide

(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (PubChem CID 29056700) has the molecular formula C16H15F3N2O2 and a molecular weight of 324.30 g/mol. Its IUPAC name is (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
PubChem CID29056700
Molecular FormulaC16H15F3N2O2
Molecular Weight324.30 g/mol
Exact Mass324.11
IUPAC Name(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
SMILESC[C@H]1CCc2onc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C1
InChIInChI=1S/C16H15F3N2O2/c1-9-5-6-13-12(7-9)14(21-23-13)15(22)20-11-4-2-3-10(8-11)16(17,18)19/h2-4,8-9H,5-7H2,1H3,(H,20,22)/t9-/m0/s1
InChIKeyNLNDFTAZKRKAEJ-VIFPVBQESA-N
XLogP4.07
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254460
N-[4-(diethylamino)phenyl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 19581940
5-methyl-N-(4-methyl-2-pyridinyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254425
(5S)-5-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 41098568
(5S)-N-(2-ethylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40660400
5-methyl-N-(2-methylsulfanylphenyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 17254466
N-(2-hydroxy-5-methylphenyl)-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 22427619
4-N-(5-methyl-1,2-oxazol-3-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109050141
8-methyl-N-[3-(trifluoromethyl)phenyl]-4H-chromeno[3,4-d][1,2]oxazole-3-carboxamide
CID 46273627
4-amino-5-benzoyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 7348563
(5S)-N-[3-(2-ethoxyphenyl)-1,2-oxazol-5-yl]-5-methyl-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 28718649
(5R)-5-methyl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 40651666

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The IUPAC name of (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide (CID 29056700) is (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is C[C@H]1CCc2onc(C(=O)Nc3cccc(C(F)(F)F)c3)c2C1.
What is the InChIKey of (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
The InChIKey is NLNDFTAZKRKAEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15F3N2O2/c1-9-5-6-13-12(7-9)14(21-23-13)15(22)20-11-4-2-3-10(8-11)16(17,18)19/h2-4,8-9H,5-7H2,1H3,(H,20,22)/t9-/m0/s1.
What are the key properties of (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide?
(5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide has a molecular weight of 324.30 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-N-[3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 29056700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).