(2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C18H17F3N2O2 — CID 92682495

IUPAC(2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCc1ccc2c(c1)N(C(=O)Nc1ccccc1C(F)(F)F)C[C@H](C)O2
InChIInChI=1S/C18H17F3N2O2/c1-11-7-8-16-15(9-11)23(10-12(2)25-16)17(24)22-14-6-4-3-5-13(14)18(19,20)21/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyYHCRNYKYDRSFHY-LBPRGKRZSA-N
MW350.34 g/mol
LogP4.83
Rot. Bonds1

About (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

(2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 92682495) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID92682495
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name(2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCc1ccc2c(c1)N(C(=O)Nc1ccccc1C(F)(F)F)C[C@H](C)O2
InChIInChI=1S/C18H17F3N2O2/c1-11-7-8-16-15(9-11)23(10-12(2)25-16)17(24)22-14-6-4-3-5-13(14)18(19,20)21/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m0/s1
InChIKeyYHCRNYKYDRSFHY-LBPRGKRZSA-N
XLogP4.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92668144
(2R,5S)-2,5-dimethyl-N-[2-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 97315919
7-methyl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 44515945
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
3-methyl-4-(4-methylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 17381843
2,8-dimethyl-N-[2-(trifluoromethyl)phenyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 60609523
1-[(2S)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methoxypropan-1-one
CID 95051833
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92701420
4-(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2,4,6-trimethylphenyl)butanamide
CID 22512852
3-hydroxy-4-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 103896300
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 20887616
(2S)-2-ethyl-6-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 1431999

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 92682495) is (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is Cc1ccc2c(c1)N(C(=O)Nc1ccccc1C(F)(F)F)C[C@H](C)O2.
What is the InChIKey of (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is YHCRNYKYDRSFHY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-11-7-8-16-15(9-11)23(10-12(2)25-16)17(24)22-14-6-4-3-5-13(14)18(19,20)21/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m0/s1.
What are the key properties of (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
(2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 350.34 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 92682495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).