1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one

C25H27F4N5O4 — CID 11613522

IUPAC1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)F)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H27F4N5O4/c1-13(30)20-19(22(35)33-9-11-34(12-10-33)23(36)24(2,3)26)32-21(38-20)15-5-7-16(37-4)18-14(15)6-8-17(31-18)25(27,28)29/h5-8,13H,9-12,30H2,1-4H3/t13-/m0/s1
InChIKeyFKOXFGZQGUSURR-ZDUSSCGKSA-N
MW537.51 g/mol
LogP3.97
Rot. Bonds5

About 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one

1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one (PubChem CID 11613522) has the molecular formula C25H27F4N5O4 and a molecular weight of 537.51 g/mol. Its IUPAC name is 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
PubChem CID11613522
Molecular FormulaC25H27F4N5O4
Molecular Weight537.51 g/mol
Exact Mass537.20
IUPAC Name1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)F)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C25H27F4N5O4/c1-13(30)20-19(22(35)33-9-11-34(12-10-33)23(36)24(2,3)26)32-21(38-20)15-5-7-16(37-4)18-14(15)6-8-17(31-18)25(27,28)29/h5-8,13H,9-12,30H2,1-4H3/t13-/m0/s1
InChIKeyFKOXFGZQGUSURR-ZDUSSCGKSA-N
XLogP3.97
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
The IUPAC name of 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one (CID 11613522) is 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one is COc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)F)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
The InChIKey is FKOXFGZQGUSURR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H27F4N5O4/c1-13(30)20-19(22(35)33-9-11-34(12-10-33)23(36)24(2,3)26)32-21(38-20)15-5-7-16(37-4)18-14(15)6-8-17(31-18)25(27,28)29/h5-8,13H,9-12,30H2,1-4H3/t13-/m0/s1.
What are the key properties of 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one?
1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one has a molecular weight of 537.51 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-fluoro-2-methylpropan-1-one is sourced from PubChem (CID 11613522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).