benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid

C40H64FNO2 — CID 142033492

IUPACbenzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid
SMILESCC1CCC(CN2CCC(CCCc3ccc(F)cc3)CC2)C1.CCC1CCCC1.CCCCCC(=O)O.c1ccccc1
InChIInChI=1S/C21H32FN.C7H14.C6H12O2.C6H6/c1-17-5-6-20(15-17)16-23-13-11-19(12-14-23)4-2-3-18-7-9-21(22)10-8-18;1-2-7-5-3-4-6-7;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h7-10,17,19-20H,2-6,11-16H2,1H3;7H,2-6H2,1H3;2-5H2,1H3,(H,7,8);1-6H
InChIKeyWBLHJCGKZIOSRK-UHFFFAOYSA-N
MW609.96 g/mol
LogP11.22
Rot. Bonds11

About benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid

benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid (PubChem CID 142033492) has the molecular formula C40H64FNO2 and a molecular weight of 609.96 g/mol. Its IUPAC name is benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid.

Molecular Properties

Compound Namebenzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid
PubChem CID142033492
Molecular FormulaC40H64FNO2
Molecular Weight609.96 g/mol
Exact Mass609.49
IUPAC Namebenzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid
SMILESCC1CCC(CN2CCC(CCCc3ccc(F)cc3)CC2)C1.CCC1CCCC1.CCCCCC(=O)O.c1ccccc1
InChIInChI=1S/C21H32FN.C7H14.C6H12O2.C6H6/c1-17-5-6-20(15-17)16-23-13-11-19(12-14-23)4-2-3-18-7-9-21(22)10-8-18;1-2-7-5-3-4-6-7;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h7-10,17,19-20H,2-6,11-16H2,1H3;7H,2-6H2,1H3;2-5H2,1H3,(H,7,8);1-6H
InChIKeyWBLHJCGKZIOSRK-UHFFFAOYSA-N
XLogP11.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.96
LogP ≤ 511.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine
CID 142033420
1-[(2,4-dimethylcyclopentyl)methyl]-4-[3-(4-fluorophenyl)propyl]piperidine
CID 142033316
benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033383
2-[methyl-[(3R)-3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 153052530
N-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzenesulfinamide
CID 142032852
benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033378
4-[2-(4-fluorophenyl)sulfanylethyl]-1-[[(1R)-3-methylcyclopentyl]methyl]piperidine
CID 142033499
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374
benzyl N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate;benzyl N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 90747890
2-(3-cyclopentylpropyl)-1-benzothiophene;heptanoic acid
CID 144709534
(2S)-3-cyclobutyl-2-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
CID 59963299
benzene;N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
CID 142033004

Frequently Asked Questions

What is the IUPAC name of benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid?
The IUPAC name of benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid (CID 142033492) is benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid.
What is the SMILES notation for benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid?
The canonical SMILES for benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid is CC1CCC(CN2CCC(CCCc3ccc(F)cc3)CC2)C1.CCC1CCCC1.CCCCCC(=O)O.c1ccccc1.
What is the InChIKey of benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid?
The InChIKey is WBLHJCGKZIOSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN.C7H14.C6H12O2.C6H6/c1-17-5-6-20(15-17)16-23-13-11-19(12-14-23)4-2-3-18-7-9-21(22)10-8-18;1-2-7-5-3-4-6-7;1-2-3-4-5-6(7)8;1-2-4-6-5-3-1/h7-10,17,19-20H,2-6,11-16H2,1H3;7H,2-6H2,1H3;2-5H2,1H3,(H,7,8);1-6H.
What are the key properties of benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid?
benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid has a molecular weight of 609.96 g/mol, XLogP of 11.22, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid is sourced from PubChem (CID 142033492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).