1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone

C25H26F3N3O2 — CID 171658441

IUPAC1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C25H26F3N3O2/c1-15(18-4-3-5-19(23(18)26)24(27)28)30-22-8-11-29-21-7-6-17(14-20(21)22)25(33)9-12-31(13-10-25)16(2)32/h3-8,11,14-15,24,33H,9-10,12-13H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyAENXTPCGGRMHMN-OAHLLOKOSA-N
MW457.50 g/mol
LogP5.31
Rot. Bonds5

About 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone

1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone (PubChem CID 171658441) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone
PubChem CID171658441
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(O)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1
InChIInChI=1S/C25H26F3N3O2/c1-15(18-4-3-5-19(23(18)26)24(27)28)30-22-8-11-29-21-7-6-17(14-20(21)22)25(33)9-12-31(13-10-25)16(2)32/h3-8,11,14-15,24,33H,9-10,12-13H2,1-2H3,(H,29,30)/t15-/m1/s1
InChIKeyAENXTPCGGRMHMN-OAHLLOKOSA-N
XLogP5.31
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone with MolForge

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Related Compounds

{4-[4-(3,4-Dimethylpiperazin-1-yl)phenylamino]-6-fluoroquinolin-3-yl}methanol
CID 10317643
{6-Fluoro-4-[4-(3,3,4-trimethylpiperazin-1-yl)phenylamino]-quinolin-3-yl}methanol
CID 10475736
(R)-{4-[4-(3,4-dimethylpiperazin-1-yl)phenylamino]quinolin-3-yl}methanol
CID 16090602
9-fluoro-1-hydroxy-5-methyl-3-oxo-N-(pyridin-3-ylmethyl)-3,5,6,7-tetrahydropyrido[3,2,1-ij]quinoline-2-carboxamide
CID 54679465
2-[4-(4-Aminopiperidin-1-yl)-3-(3,5-difluorophenyl)quinolin-6-yl]phenol
CID 140836984
4-Methyl-3-{[6-(pyridin-4-yl)-2-(trifluoromethyl)quinolin-4-yl]amino}phenol
CID 25023825
(R)-{4-[4-(3-methylpiperazin-1-yl)phenylamino]quinolin-3-yl}methanol
CID 16090632
(R)-{4-[4-(3,4-dimethylpiperazin-1-yl)phenylamino]-6-fluoroquinolin-3-yl}methanol
CID 16090633
(12S)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54684032
(12R)-7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 54684033
7-fluoro-4-hydroxy-12-methyl-2-oxo-N-(2-pyridin-3-ylethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 150370253
7-fluoro-4-hydroxy-12-methyl-N-[(4-methyl-3-pyridinyl)methyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 151485696

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone (CID 171658441) is 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone is CC(=O)N1CCC(O)(c2ccc3nccc(N[C@H](C)c4cccc(C(F)F)c4F)c3c2)CC1.
What is the InChIKey of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
The InChIKey is AENXTPCGGRMHMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-15(18-4-3-5-19(23(18)26)24(27)28)30-22-8-11-29-21-7-6-17(14-20(21)22)25(33)9-12-31(13-10-25)16(2)32/h3-8,11,14-15,24,33H,9-10,12-13H2,1-2H3,(H,29,30)/t15-/m1/s1.
What are the key properties of 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone?
1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone has a molecular weight of 457.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]quinolin-6-yl]-4-hydroxypiperidin-1-yl]ethanone is sourced from PubChem (CID 171658441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).