N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C18H15F3N2O4 — CID 97077817

IUPACN-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)N[C@@H](CO)c3ccc(C(F)(F)F)cc3)cc2N1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)12-4-1-10(2-5-12)14(8-24)23-17(26)11-3-6-15-13(7-11)22-16(25)9-27-15/h1-7,14,24H,8-9H2,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeySIQPMYFLHJEKDY-AWEZNQCLSA-N
MW380.32 g/mol
LogP2.50
Rot. Bonds4

About N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 97077817) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID97077817
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC NameN-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)N[C@@H](CO)c3ccc(C(F)(F)F)cc3)cc2N1
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)12-4-1-10(2-5-12)14(8-24)23-17(26)11-3-6-15-13(7-11)22-16(25)9-27-15/h1-7,14,24H,8-9H2,(H,22,25)(H,23,26)/t14-/m0/s1
InChIKeySIQPMYFLHJEKDY-AWEZNQCLSA-N
XLogP2.50
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 171682700
N-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 79252140
3-oxo-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 55714668
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
(3R)-3-(4-fluorophenyl)-3-[(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 125147633
N-(2-amino-1-cyclopropylethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119612892
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 17449790
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-(5-hydroxy-4-methylpentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 103861469
6-[(2R)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25345205

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 97077817) is N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)N[C@@H](CO)c3ccc(C(F)(F)F)cc3)cc2N1.
What is the InChIKey of N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is SIQPMYFLHJEKDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)12-4-1-10(2-5-12)14(8-24)23-17(26)11-3-6-15-13(7-11)22-16(25)9-27-15/h1-7,14,24H,8-9H2,(H,22,25)(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 380.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 97077817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).