(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C18H15F3N2O4 — CID 8946146

IUPAC(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2O1
InChIInChI=1S/C18H15F3N2O4/c1-22-16(24)15-10-23(13-4-2-3-5-14(13)26-15)17(25)11-6-8-12(9-7-11)27-18(19,20)21/h2-9,15H,10H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyUWHOOWJMWFCVER-HNNXBMFYSA-N
MW380.32 g/mol
LogP2.74
Rot. Bonds3

About (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 8946146) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID8946146
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCNC(=O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2O1
InChIInChI=1S/C18H15F3N2O4/c1-22-16(24)15-10-23(13-4-2-3-5-14(13)26-15)17(25)11-6-8-12(9-7-11)27-18(19,20)21/h2-9,15H,10H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyUWHOOWJMWFCVER-HNNXBMFYSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(4-fluorophenoxy)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 24517999
(2R)-4-(4-tert-butylbenzoyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945213
(2R)-N-methyl-4-(4-phenylmethoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945926
(2S)-N-methyl-4-(4-pentoxybenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8945342
(2R)-N-methyl-4-(4-methylsulfanylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946622
(2R)-N-methyl-4-[4-(2-methylpropyl)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946371
(2R)-4-[4-(ethylsulfamoyl)benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946502
(2R)-4-[4-[methoxy(methyl)sulfamoyl]benzoyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946566
4-(4-fluorobenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 133240191
(2R)-4-[2-(4-fluorophenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8946308
(2R)-N-methyl-4-(4-methyl-3-sulfamoylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 8947265
(2R)-4-benzoyl-2,3-dihydro-1,4-benzoxazine-2-carbohydrazide
CID 100595292

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 8946146) is (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CNC(=O)[C@@H]1CN(C(=O)c2ccc(OC(F)(F)F)cc2)c2ccccc2O1.
What is the InChIKey of (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is UWHOOWJMWFCVER-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c1-22-16(24)15-10-23(13-4-2-3-5-14(13)26-15)17(25)11-6-8-12(9-7-11)27-18(19,20)21/h2-9,15H,10H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 380.32 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-4-[4-(trifluoromethoxy)benzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 8946146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).