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

C25H21F5N4O4 — CID 11497491

IUPAC5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1c(F)ccc(CNC(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)c1F
InChIInChI=1S/C25H21F5N4O4/c1-11(31)21-20(23(35)32-10-12-4-7-15(26)22(37-3)18(12)27)34-24(38-21)14-5-8-16(36-2)19-13(14)6-9-17(33-19)25(28,29)30/h4-9,11H,10,31H2,1-3H3,(H,32,35)/t11-/m0/s1
InChIKeyJXHCDIOLONFMOP-NSHDSACASA-N
MW536.46 g/mol
LogP5.15
Rot. Bonds7

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

5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (PubChem CID 11497491) has the molecular formula C25H21F5N4O4 and a molecular weight of 536.46 g/mol. Its IUPAC name is 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
PubChem CID11497491
Molecular FormulaC25H21F5N4O4
Molecular Weight536.46 g/mol
Exact Mass536.15
IUPAC Name5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
SMILESCOc1c(F)ccc(CNC(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)c1F
InChIInChI=1S/C25H21F5N4O4/c1-11(31)21-20(23(35)32-10-12-4-7-15(26)22(37-3)18(12)27)34-24(38-21)14-5-8-16(36-2)19-13(14)6-9-17(33-19)25(28,29)30/h4-9,11H,10,31H2,1-3H3,(H,32,35)/t11-/m0/s1
InChIKeyJXHCDIOLONFMOP-NSHDSACASA-N
XLogP5.15
TPSA112.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide (CID 11497491) is 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is COc1c(F)ccc(CNC(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)c1F.
What is the InChIKey of 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is JXHCDIOLONFMOP-NSHDSACASA-N. The full InChI is InChI=1S/C25H21F5N4O4/c1-11(31)21-20(23(35)32-10-12-4-7-15(26)22(37-3)18(12)27)34-24(38-21)14-5-8-16(36-2)19-13(14)6-9-17(33-19)25(28,29)30/h4-9,11H,10,31H2,1-3H3,(H,32,35)/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide?
5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 536.46 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 11497491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).