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

C32H34F3N5O4 — CID 70329981

IUPAC1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)c4ccc(C)cc4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C32H34F3N5O4/c1-18-6-8-20(9-7-18)31(3,4)30(42)40-16-14-39(15-17-40)29(41)26-27(19(2)36)44-28(38-26)22-10-12-23(43-5)25-21(22)11-13-24(37-25)32(33,34)35/h6-13,19H,14-17,36H2,1-5H3/t19-/m0/s1
InChIKeyXPTHNLLIZOSJMJ-IBGZPJMESA-N
MW609.65 g/mol
LogP5.51
Rot. Bonds6

About 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-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-methyl-2-(4-methylphenyl)propan-1-one (PubChem CID 70329981) has the molecular formula C32H34F3N5O4 and a molecular weight of 609.65 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-methyl-2-(4-methylphenyl)propan-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-methyl-2-(4-methylphenyl)propan-1-one
PubChem CID70329981
Molecular FormulaC32H34F3N5O4
Molecular Weight609.65 g/mol
Exact Mass609.26
IUPAC Name1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)c4ccc(C)cc4)CC3)c([C@H](C)N)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C32H34F3N5O4/c1-18-6-8-20(9-7-18)31(3,4)30(42)40-16-14-39(15-17-40)29(41)26-27(19(2)36)44-28(38-26)22-10-12-23(43-5)25-21(22)11-13-24(37-25)32(33,34)35/h6-13,19H,14-17,36H2,1-5H3/t19-/m0/s1
InChIKeyXPTHNLLIZOSJMJ-IBGZPJMESA-N
XLogP5.51
TPSA114.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 55.51
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-methyl-2-(4-methylphenyl)propan-1-one with MolForge

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Related Compounds

ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate
CID 143146807
ethyl (4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methoxy-2-methylpyrrolidine-2-carboxylate
CID 11526836
[5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 162551357
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 143146921
(2S)-1-[5-(1-aminoethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylic acid
CID 66607310
[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 143146952
5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146876
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
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2-nitrosocyclohexyl)-1,3-oxazole-4-carboxamide
CID 91583256
ethyl (2S,4R)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate;hydrochloride
CID 25167214
5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-methyl-N-(3-phenylbutyl)-1,3-oxazole-4-carboxamide
CID 143146559
[5-[(1S)-1-aminopropyl]-2-[2-(1,1-difluoroethyl)-8-methoxyquinolin-5-yl]-1,3-oxazol-4-yl]-(2-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)methanone;ethane
CID 143146882

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-methyl-2-(4-methylphenyl)propan-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-methyl-2-(4-methylphenyl)propan-1-one (CID 70329981) is 1-[4-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-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-methyl-2-(4-methylphenyl)propan-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-methyl-2-(4-methylphenyl)propan-1-one is COc1ccc(-c2nc(C(=O)N3CCN(C(=O)C(C)(C)c4ccc(C)cc4)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-methyl-2-(4-methylphenyl)propan-1-one?
The InChIKey is XPTHNLLIZOSJMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C32H34F3N5O4/c1-18-6-8-20(9-7-18)31(3,4)30(42)40-16-14-39(15-17-40)29(41)26-27(19(2)36)44-28(38-26)22-10-12-23(43-5)25-21(22)11-13-24(37-25)32(33,34)35/h6-13,19H,14-17,36H2,1-5H3/t19-/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-methyl-2-(4-methylphenyl)propan-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-methyl-2-(4-methylphenyl)propan-1-one has a molecular weight of 609.65 g/mol, XLogP of 5.51, 6 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-methyl-2-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 70329981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).