N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

C19H16F3N3O4 — CID 55972511

IUPACN-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H16F3N3O4/c1-10-2-3-11(17(27)23-9-19(20,21)22)6-14(10)25-18(28)12-4-5-13-15(7-12)29-8-16(26)24-13/h2-7H,8-9H2,1H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyAYRPLXQAPXSMOS-UHFFFAOYSA-N
MW407.35 g/mol
LogP2.87
Rot. Bonds4

About N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide

N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (PubChem CID 55972511) has the molecular formula C19H16F3N3O4 and a molecular weight of 407.35 g/mol. Its IUPAC name is N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
PubChem CID55972511
Molecular FormulaC19H16F3N3O4
Molecular Weight407.35 g/mol
Exact Mass407.11
IUPAC NameN-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
SMILESCc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C19H16F3N3O4/c1-10-2-3-11(17(27)23-9-19(20,21)22)6-14(10)25-18(28)12-4-5-13-15(7-12)29-8-16(26)24-13/h2-7H,8-9H2,1H3,(H,23,27)(H,24,26)(H,25,28)
InChIKeyAYRPLXQAPXSMOS-UHFFFAOYSA-N
XLogP2.87
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
3-methyl-N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55784735
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-9-oxofluorene-2-carboxamide
CID 55785407
N-[2-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 31966312
3-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]-4H-1,4-benzoxazine-7-carboxamide
CID 51078811
4-methyl-3-[[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 56583093
N-[(1-hydroxycyclobutyl)methyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115643325
3-[(4-butoxybenzoyl)amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55785183
3-oxo-N-(1H-pyrazol-5-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 61393673
N-[4-(4-fluorophenoxy)butyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 32645005
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-(2-amino-2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119639796

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The IUPAC name of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide (CID 55972511) is N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide.
What is the SMILES notation for N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The canonical SMILES for N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
The InChIKey is AYRPLXQAPXSMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O4/c1-10-2-3-11(17(27)23-9-19(20,21)22)6-14(10)25-18(28)12-4-5-13-15(7-12)29-8-16(26)24-13/h2-7H,8-9H2,1H3,(H,23,27)(H,24,26)(H,25,28).
What are the key properties of N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide?
N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide has a molecular weight of 407.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide is sourced from PubChem (CID 55972511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).