1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol

C29H29F2N3O — CID 15541846

IUPAC1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol
SMILESOC(CCCN1CCN(c2cccc3cccnc23)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H29F2N3O/c30-25-11-7-23(8-12-25)29(35,24-9-13-26(31)14-10-24)15-3-17-33-18-20-34(21-19-33)27-6-1-4-22-5-2-16-32-28(22)27/h1-2,4-14,16,35H,3,15,17-21H2
InChIKeyPKYOSYBWWBPIKG-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.35
Rot. Bonds7

About 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol

1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol (PubChem CID 15541846) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 g/mol. Its IUPAC name is 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol.

Molecular Properties

Compound Name1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol
PubChem CID15541846
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol
SMILESOC(CCCN1CCN(c2cccc3cccnc23)CC1)(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C29H29F2N3O/c30-25-11-7-23(8-12-25)29(35,24-9-13-26(31)14-10-24)15-3-17-33-18-20-34(21-19-33)27-6-1-4-22-5-2-16-32-28(22)27/h1-2,4-14,16,35H,3,15,17-21H2
InChIKeyPKYOSYBWWBPIKG-UHFFFAOYSA-N
XLogP5.35
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol with MolForge

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Related Compounds

(3R)-3-(4-Quinolin-6-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 10404387
(3S)-3-(4-Quinolin-6-ylphenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 10314587
3-(4-Quinolin-3-yl-phenyl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 44331937
3-((4-(2-(Bis(4-fluorophenyl)methoxy)ethyl)piperazin-1-yl)methyl)quinoline
CID 10552447
4-Phenyl-1-(phenyl(pyridin-2-yl)methyl)piperidin-4-ol
CID 44426822
(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70683573
(R)-quinolin-4-yl-[(2S,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70685679
(R)-quinolin-4-yl-[(2S,4S,5S)-5-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70685680
(S)-quinolin-4-yl-[(2R,4S,5S)-5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 70687835
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 168276423
(1R)-2-(4-benzhydrylpiperazin-1-yl)-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
CID 168291003
2-[1-(3,4-Difluorobenzyl)-4-(5-quinoxalinylmethyl)-2-piperazinyl]ethanol
CID 16188917

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol?
The IUPAC name of 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol (CID 15541846) is 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol.
What is the SMILES notation for 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol?
The canonical SMILES for 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol is OC(CCCN1CCN(c2cccc3cccnc23)CC1)(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol?
The InChIKey is PKYOSYBWWBPIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O/c30-25-11-7-23(8-12-25)29(35,24-9-13-26(31)14-10-24)15-3-17-33-18-20-34(21-19-33)27-6-1-4-22-5-2-16-32-28(22)27/h1-2,4-14,16,35H,3,15,17-21H2.
What are the key properties of 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol?
1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol has a molecular weight of 473.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(4-fluorophenyl)-4-(4-quinolin-8-ylpiperazin-1-yl)butan-1-ol is sourced from PubChem (CID 15541846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).