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

C26H30F3N5O4 — CID 11606232

IUPAC1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H30F3N5O4/c1-14(30)21-20(23(35)33-10-12-34(13-11-33)24(36)25(2,3)4)32-22(38-21)16-6-8-17(37-5)19-15(16)7-9-18(31-19)26(27,28)29/h6-9,14H,10-13,30H2,1-5H3/t14-/m0/s1
InChIKeyUGGZOEMOSWAGBZ-AWEZNQCLSA-N
MW533.55 g/mol
LogP4.27
Rot. Bonds4

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

1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 11606232) has the molecular formula C26H30F3N5O4 and a molecular weight of 533.55 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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one
PubChem CID11606232
Molecular FormulaC26H30F3N5O4
Molecular Weight533.55 g/mol
Exact Mass533.22
IUPAC Name1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)C)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H30F3N5O4/c1-14(30)21-20(23(35)33-10-12-34(13-11-33)24(36)25(2,3)4)32-22(38-21)16-6-8-17(37-5)19-15(16)7-9-18(31-19)26(27,28)29/h6-9,14H,10-13,30H2,1-5H3/t14-/m0/s1
InChIKeyUGGZOEMOSWAGBZ-AWEZNQCLSA-N
XLogP4.27
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.27
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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one (CID 11606232) is 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-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]-2,2-dimethylpropan-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]-2,2-dimethylpropan-1-one is COc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)C)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]-2,2-dimethylpropan-1-one?
The InChIKey is UGGZOEMOSWAGBZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H30F3N5O4/c1-14(30)21-20(23(35)33-10-12-34(13-11-33)24(36)25(2,3)4)32-22(38-21)16-6-8-17(37-5)19-15(16)7-9-18(31-19)26(27,28)29/h6-9,14H,10-13,30H2,1-5H3/t14-/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]-2,2-dimethylpropan-1-one?
1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 533.55 g/mol, XLogP of 4.27, 4 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 11606232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).