N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C23H17F3N2O3 — CID 30807726

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C23H17F3N2O3/c1-13-21(29)28-19-12-16(10-11-20(19)31-13)27-22(30)18-5-3-2-4-17(18)14-6-8-15(9-7-14)23(24,25)26/h2-13H,1H3,(H,27,30)(H,28,29)/t13-/m0/s1
InChIKeyHTMCEMPZQJWWLE-ZDUSSCGKSA-N
MW426.39 g/mol
LogP5.34
Rot. Bonds3

About N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 30807726) has the molecular formula C23H17F3N2O3 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID30807726
Molecular FormulaC23H17F3N2O3
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESC[C@@H]1Oc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C23H17F3N2O3/c1-13-21(29)28-19-12-16(10-11-20(19)31-13)27-22(30)18-5-3-2-4-17(18)14-6-8-15(9-7-14)23(24,25)26/h2-13H,1H3,(H,27,30)(H,28,29)/t13-/m0/s1
InChIKeyHTMCEMPZQJWWLE-ZDUSSCGKSA-N
XLogP5.34
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.39
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17413196
2-hydroxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129767
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
2-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 40810154
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-4-phenylbenzamide
CID 9145109
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]naphthalene-1-carboxamide
CID 41096038
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
2-methyl-6-[4-(trifluoromethyl)phenyl]-4H-1,4-benzoxazin-3-one
CID 141178570
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9145083
N-(3-oxo-4H-1,4-benzothiazin-6-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 37015144
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-4-(trifluoromethoxy)benzamide
CID 17415396
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-propoxybenzamide
CID 35574928

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 30807726) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is C[C@@H]1Oc2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HTMCEMPZQJWWLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H17F3N2O3/c1-13-21(29)28-19-12-16(10-11-20(19)31-13)27-22(30)18-5-3-2-4-17(18)14-6-8-15(9-7-14)23(24,25)26/h2-13H,1H3,(H,27,30)(H,28,29)/t13-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 426.39 g/mol, XLogP of 5.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 30807726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).