N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

C18H14ClF3N2O3 — CID 23409460

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C18H14ClF3N2O3/c1-10-17(26)24(14-4-2-3-5-15(14)27-10)9-16(25)23-13-8-11(18(20,21)22)6-7-12(13)19/h2-8,10H,9H2,1H3,(H,23,25)
InChIKeyZHEQXDNGBBNLLQ-UHFFFAOYSA-N
MW398.77 g/mol
LogP4.11
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (PubChem CID 23409460) has the molecular formula C18H14ClF3N2O3 and a molecular weight of 398.77 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
PubChem CID23409460
Molecular FormulaC18H14ClF3N2O3
Molecular Weight398.77 g/mol
Exact Mass398.06
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C18H14ClF3N2O3/c1-10-17(26)24(14-4-2-3-5-15(14)27-10)9-16(25)23-13-8-11(18(20,21)22)6-7-12(13)19/h2-8,10H,9H2,1H3,(H,23,25)
InChIKeyZHEQXDNGBBNLLQ-UHFFFAOYSA-N
XLogP4.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.77
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23410074
N-(3-chloro-2-methylphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409254
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 23409985
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]acetamide
CID 24586323
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1,1,4-trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl)acetamide
CID 43954874
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetamide
CID 1276717
2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2,5-dichlorophenyl)acetamide
CID 84563038
N-(2-chloro-4-fluorophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647482
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124714379
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-propoxyphenyl)acetamide
CID 17410983

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide (CID 23409460) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is CC1Oc2ccccc2N(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C1=O.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is ZHEQXDNGBBNLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N2O3/c1-10-17(26)24(14-4-2-3-5-15(14)27-10)9-16(25)23-13-8-11(18(20,21)22)6-7-12(13)19/h2-8,10H,9H2,1H3,(H,23,25).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 398.77 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 23409460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).