5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

C25H22F4N4O4 — CID 11584402

IUPAC5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC(CO)c3ccccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H22F4N4O4/c1-12(30)22-21(23(35)31-17(11-34)15-5-3-4-6-16(15)26)33-24(37-22)14-7-9-18(36-2)20-13(14)8-10-19(32-20)25(27,28)29/h3-10,12,17,34H,11,30H2,1-2H3,(H,31,35)/t12-,17?/m0/s1
InChIKeyOEWVPVGISTUGLG-WHUIICBVSA-N
MW518.47 g/mol
LogP4.54
Rot. Bonds7

About 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide

5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11584402) has the molecular formula C25H22F4N4O4 and a molecular weight of 518.47 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID11584402
Molecular FormulaC25H22F4N4O4
Molecular Weight518.47 g/mol
Exact Mass518.16
IUPAC Name5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)NC(CO)c3ccccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H22F4N4O4/c1-12(30)22-21(23(35)31-17(11-34)15-5-3-4-6-16(15)26)33-24(37-22)14-7-9-18(36-2)20-13(14)8-10-19(32-20)25(27,28)29/h3-10,12,17,34H,11,30H2,1-2H3,(H,31,35)/t12-,17?/m0/s1
InChIKeyOEWVPVGISTUGLG-WHUIICBVSA-N
XLogP4.54
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.47
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 11584402) is 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1ccc(-c2nc(C(=O)NC(CO)c3ccccc3F)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is OEWVPVGISTUGLG-WHUIICBVSA-N. The full InChI is InChI=1S/C25H22F4N4O4/c1-12(30)22-21(23(35)31-17(11-34)15-5-3-4-6-16(15)26)33-24(37-22)14-7-9-18(36-2)20-13(14)8-10-19(32-20)25(27,28)29/h3-10,12,17,34H,11,30H2,1-2H3,(H,31,35)/t12-,17?/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 518.47 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-N-[1-(2-fluorophenyl)-2-hydroxyethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11584402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).