(2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C25H21F3N4O4 — CID 25385392

IUPAC(2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2O1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)16-6-4-8-18(12-16)31-24(35)15-5-3-7-17(11-15)30-22(33)14-32-13-21(23(29)34)36-20-10-2-1-9-19(20)32/h1-12,21H,13-14H2,(H2,29,34)(H,30,33)(H,31,35)/t21-/m1/s1
InChIKeyMNEQAUDEMKEVAF-OAQYLSRUSA-N
MW498.46 g/mol
LogP3.65
Rot. Bonds6

About (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 25385392) has the molecular formula C25H21F3N4O4 and a molecular weight of 498.46 g/mol. Its IUPAC name is (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID25385392
Molecular FormulaC25H21F3N4O4
Molecular Weight498.46 g/mol
Exact Mass498.15
IUPAC Name(2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)[C@H]1CN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2O1
InChIInChI=1S/C25H21F3N4O4/c26-25(27,28)16-6-4-8-18(12-16)31-24(35)15-5-3-7-17(11-15)30-22(33)14-32-13-21(23(29)34)36-20-10-2-1-9-19(20)32/h1-12,21H,13-14H2,(H2,29,34)(H,30,33)(H,31,35)/t21-/m1/s1
InChIKeyMNEQAUDEMKEVAF-OAQYLSRUSA-N
XLogP3.65
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.46
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25360324
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 78678610
fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 144994922
3-[[2-(3-oxo-2,4-dihydroquinoxalin-1-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2411299
(2R)-4-[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51724229
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
CID 46577065
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N,N-dimethyl-1-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]pyrrolidine-2-carboxamide
CID 24561251
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
2-[[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]amino]benzamide
CID 54811786
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 55486107
N-[3-(hydroxyamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994892

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 25385392) is (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is NC(=O)[C@H]1CN(CC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c2ccccc2O1.
What is the InChIKey of (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is MNEQAUDEMKEVAF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H21F3N4O4/c26-25(27,28)16-6-4-8-18(12-16)31-24(35)15-5-3-7-17(11-15)30-22(33)14-32-13-21(23(29)34)36-20-10-2-1-9-19(20)32/h1-12,21H,13-14H2,(H2,29,34)(H,30,33)(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 498.46 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-oxo-2-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 25385392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).