2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid

C25H28F3N3O7S — CID 150193441

IUPAC2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid
SMILESCC1(COc2cccc(CN(CC(=O)O)S(=O)(=O)N3CCOCC3)c2)COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C25H28F3N3O7S/c1-24(17-38-23(29-24)19-5-7-20(8-6-19)25(26,27)28)16-37-21-4-2-3-18(13-21)14-31(15-22(32)33)39(34,35)30-9-11-36-12-10-30/h2-8,13H,9-12,14-17H2,1H3,(H,32,33)
InChIKeyFNXWSHBGJLUIPV-UHFFFAOYSA-N
MW571.57 g/mol
LogP2.78
Rot. Bonds10

About 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid

2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid (PubChem CID 150193441) has the molecular formula C25H28F3N3O7S and a molecular weight of 571.57 g/mol. Its IUPAC name is 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid
PubChem CID150193441
Molecular FormulaC25H28F3N3O7S
Molecular Weight571.57 g/mol
Exact Mass571.16
IUPAC Name2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid
SMILESCC1(COc2cccc(CN(CC(=O)O)S(=O)(=O)N3CCOCC3)c2)COC(c2ccc(C(F)(F)F)cc2)=N1
InChIInChI=1S/C25H28F3N3O7S/c1-24(17-38-23(29-24)19-5-7-20(8-6-19)25(26,27)28)16-37-21-4-2-3-18(13-21)14-31(15-22(32)33)39(34,35)30-9-11-36-12-10-30/h2-8,13H,9-12,14-17H2,1H3,(H,32,33)
InChIKeyFNXWSHBGJLUIPV-UHFFFAOYSA-N
XLogP2.78
TPSA117.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.57
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino] acetate
CID 87798368
2-[3,4-dihydro-2H-quinolin-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 59003718
2-[[methyl(phenyl)sulfamoyl]-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 11614149
ethyl 2-[2,3-dihydroindol-1-ylsulfonyl-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetate
CID 69439569
2-[2-methylpropyl(morpholin-4-ylsulfonyl)amino]acetic acid
CID 62033516
methyl 2-[[3-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-pyrrolidin-1-ylsulfonylamino]acetate
CID 69363364
2-[2-[3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl-pyrrolidin-1-ylsulfonylamino]acetic acid
CID 69360965
ethyl 2-[dimethylsulfamoyl-[[3-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]phenyl]methyl]amino]acetate
CID 69361123
1-[(3-methoxyphenyl)methyl]-N-[4-methyl-3-(methylidene-morpholin-4-yl-oxo-λ6-sulfanyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 144897531
1-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]urea
CID 60589945
(3S)-4-[[3-[2-[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]morpholine-3-carboxylic acid
CID 69171245
3-(4-morpholin-4-ylsulfonylphenyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 55712353

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
The IUPAC name of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid (CID 150193441) is 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid is CC1(COc2cccc(CN(CC(=O)O)S(=O)(=O)N3CCOCC3)c2)COC(c2ccc(C(F)(F)F)cc2)=N1.
What is the InChIKey of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
The InChIKey is FNXWSHBGJLUIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N3O7S/c1-24(17-38-23(29-24)19-5-7-20(8-6-19)25(26,27)28)16-37-21-4-2-3-18(13-21)14-31(15-22(32)33)39(34,35)30-9-11-36-12-10-30/h2-8,13H,9-12,14-17H2,1H3,(H,32,33).
What are the key properties of 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid?
2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid has a molecular weight of 571.57 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5H-1,3-oxazol-4-yl]methoxy]phenyl]methyl-morpholin-4-ylsulfonylamino]acetic acid is sourced from PubChem (CID 150193441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).