[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone

C26H30F3N5O3 — CID 143146921

IUPAC[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C4CCCCC4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H30F3N5O3/c1-36-19-9-7-18(17-8-10-21(26(27,28)29)31-22(17)19)24-32-23(20(15-30)37-24)25(35)34-13-11-33(12-14-34)16-5-3-2-4-6-16/h7-10,16H,2-6,11-15,30H2,1H3
InChIKeyVJNZBENZOZDMCW-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.47
Rot. Bonds5

About [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone

[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone (PubChem CID 143146921) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
PubChem CID143146921
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2nc(C(=O)N3CCN(C4CCCCC4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12
InChIInChI=1S/C26H30F3N5O3/c1-36-19-9-7-18(17-8-10-21(26(27,28)29)31-22(17)19)24-32-23(20(15-30)37-24)25(35)34-13-11-33(12-14-34)16-5-3-2-4-6-16/h7-10,16H,2-6,11-15,30H2,1H3
InChIKeyVJNZBENZOZDMCW-UHFFFAOYSA-N
XLogP4.47
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 143146952
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(1,6-didehydropyrazin-1-ium-2-ylmethyl)piperidin-1-yl]methanone
CID 162551249
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[4-(N-methoxy-C-pyridin-2-ylcarbonimidoyl)piperidin-1-yl]methanone
CID 76622033
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone
CID 70330057
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-[(2R,3S,7R)-7-hydroxy-2-(4-methoxyphenyl)-4-azaspiro[2.4]heptan-4-yl]methanone
CID 143146454
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
(1R,3R)-4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-1-ethoxy-6-hydroxy-6-methyl-4-azaspiro[2.4]heptan-2-one
CID 143146891
tert-butyl N-[(2R)-5-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-5-azaspiro[2.4]heptan-2-yl]carbamate
CID 143146609
N-[1-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboximidoyl]piperidin-4-yl]-2-methylpropanamide
CID 162551284
[4-amino-1-[4-[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-3-methoxycarbonylpiperazin-1-yl]-1-oxopent-3-en-2-ylidene]azanium
CID 163930305
5-(aminomethyl)-N-(2-iminocyclopentyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 154546476
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

Frequently Asked Questions

What is the IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
The IUPAC name of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone (CID 143146921) is [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone is COc1ccc(-c2nc(C(=O)N3CCN(C4CCCCC4)CC3)c(CN)o2)c2ccc(C(F)(F)F)nc12.
What is the InChIKey of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
The InChIKey is VJNZBENZOZDMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-36-19-9-7-18(17-8-10-21(26(27,28)29)31-22(17)19)24-32-23(20(15-30)37-24)25(35)34-13-11-33(12-14-34)16-5-3-2-4-6-16/h7-10,16H,2-6,11-15,30H2,1H3.
What are the key properties of [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone?
[5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone has a molecular weight of 517.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-cyclohexylpiperazin-1-yl)methanone is sourced from PubChem (CID 143146921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).