[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

C25H25FN2O3 — CID 7780545

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)C1
InChIInChI=1S/C25H25FN2O3/c1-16-11-17(2)14-28(13-16)24(29)15-31-25(30)21-12-23(18-7-9-19(26)10-8-18)27-22-6-4-3-5-20(21)22/h3-10,12,16-17H,11,13-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyKUTJQQFDVCTHAZ-IRXDYDNUSA-N
MW420.48 g/mol
LogP4.70
Rot. Bonds4

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 7780545) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID7780545
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)C1
InChIInChI=1S/C25H25FN2O3/c1-16-11-17(2)14-28(13-16)24(29)15-31-25(30)21-12-23(18-7-9-19(26)10-8-18)27-22-6-4-3-5-20(21)22/h3-10,12,16-17H,11,13-15H2,1-2H3/t16-,17-/m0/s1
InChIKeyKUTJQQFDVCTHAZ-IRXDYDNUSA-N
XLogP4.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate with MolForge

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Related Compounds

[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780547
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 23936357
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135766683
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780535
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 2479385
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
(2-morpholin-4-yl-2-oxoethyl) 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3501639
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-naphthalen-1-ylquinoline-4-carboxylate
CID 23938963
[2-(4-bromophenyl)quinolin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 3338926
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 7780545) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(-c3ccc(F)cc3)nc3ccccc23)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is KUTJQQFDVCTHAZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-16-11-17(2)14-28(13-16)24(29)15-31-25(30)21-12-23(18-7-9-19(26)10-8-18)27-22-6-4-3-5-20(21)22/h3-10,12,16-17H,11,13-15H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 7780545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).