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

C18H15F3N2O3 — CID 9145083

IUPACN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H]1Oc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2NC1=O
InChIInChI=1S/C18H15F3N2O3/c1-10-17(25)23-14-9-13(5-6-15(14)26-10)22-16(24)8-11-3-2-4-12(7-11)18(19,20)21/h2-7,9-10H,8H2,1H3,(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyMQRRWAPFYVEPHU-JTQLQIEISA-N
MW364.32 g/mol
LogP3.61
Rot. Bonds3

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

N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 9145083) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID9145083
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC NameN-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESC[C@@H]1Oc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2NC1=O
InChIInChI=1S/C18H15F3N2O3/c1-10-17(25)23-14-9-13(5-6-15(14)26-10)22-16(24)8-11-3-2-4-12(7-11)18(19,20)21/h2-7,9-10H,8H2,1H3,(H,22,24)(H,23,25)/t10-/m0/s1
InChIKeyMQRRWAPFYVEPHU-JTQLQIEISA-N
XLogP3.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
2-(2-fluorophenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145610
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-2-[3-(trifluoromethyl)phenyl]acetamide
CID 51153500
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811306
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811307
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770558
N-[2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]amino]-2-oxoethyl]-2-phenylacetamide
CID 9145419
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 9147970
N-(2,6-dimethylphenyl)-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770569
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 102557711
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 9145083) is N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide is C[C@@H]1Oc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc2NC1=O.
What is the InChIKey of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MQRRWAPFYVEPHU-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-10-17(25)23-14-9-13(5-6-15(14)26-10)22-16(24)8-11-3-2-4-12(7-11)18(19,20)21/h2-7,9-10H,8H2,1H3,(H,22,24)(H,23,25)/t10-/m0/s1.
What are the key properties of N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 364.32 g/mol, XLogP of 3.61, 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-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 9145083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).