1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone

C30H41FN2O2 — CID 173145101

IUPAC1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
SMILESCCCC(O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)CC2CCCNC2)C1
InChIInChI=1S/C30H41FN2O2/c1-3-15-30(35,25-12-8-17-33(21-25)28(34)19-23-10-7-16-32-20-23)26-13-6-14-27(31)29(26)24-11-5-9-22(4-2)18-24/h5-6,9,11,13-14,18,23,25,32,35H,3-4,7-8,10,12,15-17,19-21H2,1-2H3
InChIKeyJCLVRMNTCJMGOI-UHFFFAOYSA-N
MW480.67 g/mol
LogP5.67
Rot. Bonds8

About 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone

1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone (PubChem CID 173145101) has the molecular formula C30H41FN2O2 and a molecular weight of 480.67 g/mol. Its IUPAC name is 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone.

Molecular Properties

Compound Name1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
PubChem CID173145101
Molecular FormulaC30H41FN2O2
Molecular Weight480.67 g/mol
Exact Mass480.32
IUPAC Name1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone
SMILESCCCC(O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)CC2CCCNC2)C1
InChIInChI=1S/C30H41FN2O2/c1-3-15-30(35,25-12-8-17-33(21-25)28(34)19-23-10-7-16-32-20-23)26-13-6-14-27(31)29(26)24-11-5-9-22(4-2)18-24/h5-6,9,11,13-14,18,23,25,32,35H,3-4,7-8,10,12,15-17,19-21H2,1-2H3
InChIKeyJCLVRMNTCJMGOI-UHFFFAOYSA-N
XLogP5.67
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.67
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone with MolForge

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Related Compounds

2-amino-1-[(3R)-3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-methylpropan-1-one
CID 173110370
[4-(aminomethyl)piperidin-1-yl]-[3-[(1S)-1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]methanone
CID 173145113
(4R)-4-amino-5-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-5-oxopentanamide
CID 173104754
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
(2S)-2-amino-1-[(2S)-2-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidine-1-carbonyl]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 173145174
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762978
[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(3-piperidin-2-ylpropanoyl)piperidin-3-yl]butyl]carbamic acid
CID 68762979
[(4S)-4-[1-[4-(diaminomethylideneamino)butanoyl]piperidin-3-yl]-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxybutyl]carbamic acid
CID 68785976
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[3-hydroxy-4-(methylamino)butanoyl]piperidin-3-yl]butyl]carbamic acid
CID 68739244
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[1-(morpholine-2-carbonyl)piperidin-3-yl]butyl] N-methylcarbamate
CID 25192914
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]piperidin-3-yl]butyl]carbamate
CID 24758365
methyl N-[(4S)-4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-[(3R)-1-(piperidine-2-carbonyl)piperidin-3-yl]butyl]carbamate
CID 24758129

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone?
The IUPAC name of 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone (CID 173145101) is 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone.
What is the SMILES notation for 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone?
The canonical SMILES for 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone is CCCC(O)(c1cccc(F)c1-c1cccc(CC)c1)C1CCCN(C(=O)CC2CCCNC2)C1.
What is the InChIKey of 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone?
The InChIKey is JCLVRMNTCJMGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O2/c1-3-15-30(35,25-12-8-17-33(21-25)28(34)19-23-10-7-16-32-20-23)26-13-6-14-27(31)29(26)24-11-5-9-22(4-2)18-24/h5-6,9,11,13-14,18,23,25,32,35H,3-4,7-8,10,12,15-17,19-21H2,1-2H3.
What are the key properties of 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone?
1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone has a molecular weight of 480.67 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-[2-(3-ethylphenyl)-3-fluorophenyl]-1-hydroxybutyl]piperidin-1-yl]-2-piperidin-3-ylethanone is sourced from PubChem (CID 173145101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).