3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C24H21F3N2O4 — CID 67373745

IUPAC3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(N2c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3OCC2CO)cc1
InChIInChI=1S/C24H21F3N2O4/c1-32-19-11-9-17(10-12-19)29-18(13-30)14-33-22-20(3-2-4-21(22)29)23(31)28-16-7-5-15(6-8-16)24(25,26)27/h2-12,18,30H,13-14H2,1H3,(H,28,31)
InChIKeyWHGQFYDZQXKMDK-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.86
Rot. Bonds5

About 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide

3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 67373745) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID67373745
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(N2c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3OCC2CO)cc1
InChIInChI=1S/C24H21F3N2O4/c1-32-19-11-9-17(10-12-19)29-18(13-30)14-33-22-20(3-2-4-21(22)29)23(31)28-16-7-5-15(6-8-16)24(25,26)27/h2-12,18,30H,13-14H2,1H3,(H,28,31)
InChIKeyWHGQFYDZQXKMDK-UHFFFAOYSA-N
XLogP4.86
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600956
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372958
(3S)-4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600890
N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600848
(3S)-3-(hydroxymethyl)-N-[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 23628016
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372947
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600940
4-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67374183
2-hydroxy-1-N,3-N-bis[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 155920070
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 1284888
4-methoxy-N-[3-[(2R)-4-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-thiazolidin-2-yl]phenyl]benzamide
CID 93126951
N-[3-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]-4-(trifluoromethyl)benzamide
CID 93125889

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 67373745) is 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1ccc(N2c3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3OCC2CO)cc1.
What is the InChIKey of 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is WHGQFYDZQXKMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-32-19-11-9-17(10-12-19)29-18(13-30)14-33-22-20(3-2-4-21(22)29)23(31)28-16-7-5-15(6-8-16)24(25,26)27/h2-12,18,30H,13-14H2,1H3,(H,28,31).
What are the key properties of 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 67373745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).