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

C24H21F3N2O5 — CID 58600956

IUPAC(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(N2c3cccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3OC[C@@H]2CO)cc1
InChIInChI=1S/C24H21F3N2O5/c1-32-18-11-7-16(8-12-18)29-17(13-30)14-33-22-20(3-2-4-21(22)29)23(31)28-15-5-9-19(10-6-15)34-24(25,26)27/h2-12,17,30H,13-14H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyKGIPWEVXJAUPGV-KRWDZBQOSA-N
MW474.44 g/mol
LogP4.74
Rot. Bonds6

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

(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600956) has the molecular formula C24H21F3N2O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600956
Molecular FormulaC24H21F3N2O5
Molecular Weight474.44 g/mol
Exact Mass474.14
IUPAC Name(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(N2c3cccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3OC[C@@H]2CO)cc1
InChIInChI=1S/C24H21F3N2O5/c1-32-18-11-7-16(8-12-18)29-17(13-30)14-33-22-20(3-2-4-21(22)29)23(31)28-15-5-9-19(10-6-15)34-24(25,26)27/h2-12,17,30H,13-14H2,1H3,(H,28,31)/t17-/m0/s1
InChIKeyKGIPWEVXJAUPGV-KRWDZBQOSA-N
XLogP4.74
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67373745
4-(2-chlorophenyl)-3-(1-hydroxyethyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600940
(3S)-5-(3-chloro-2-pyridinyl)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-1,5-benzoxazepine-9-carboxamide
CID 58600769
(3S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600886
(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
N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600848
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-4-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67372958
4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58601006
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
(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
2,3-dimethoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 24641310
1-N,2-N,3-N-tris[4-(trifluoromethoxy)phenyl]benzene-1,2,3-tricarboxamide
CID 142144730

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600956) is (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1ccc(N2c3cccc(C(=O)Nc4ccc(OC(F)(F)F)cc4)c3OC[C@@H]2CO)cc1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is KGIPWEVXJAUPGV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F3N2O5/c1-32-18-11-7-16(8-12-18)29-17(13-30)14-33-22-20(3-2-4-21(22)29)23(31)28-15-5-9-19(10-6-15)34-24(25,26)27/h2-12,17,30H,13-14H2,1H3,(H,28,31)/t17-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).