2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile

C39H51FN2O — CID 19747743

IUPAC2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12
InChIInChI=1S/C39H51FN2O/c1-2-3-4-5-6-7-8-9-10-13-26-39(31-41,37-19-14-17-32-16-11-12-18-36(32)37)27-15-28-42-29-24-34(25-30-42)38(43)33-20-22-35(40)23-21-33/h11-12,14,16-23,34H,2-10,13,15,24-30H2,1H3
InChIKeyZOEVBUKQLUZZTF-UHFFFAOYSA-N
MW582.85 g/mol
LogP10.43
Rot. Bonds18

About 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile

2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile (PubChem CID 19747743) has the molecular formula C39H51FN2O and a molecular weight of 582.85 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile.

Molecular Properties

Compound Name2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile
PubChem CID19747743
Molecular FormulaC39H51FN2O
Molecular Weight582.85 g/mol
Exact Mass582.40
IUPAC Name2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12
InChIInChI=1S/C39H51FN2O/c1-2-3-4-5-6-7-8-9-10-13-26-39(31-41,37-19-14-17-32-16-11-12-18-36(32)37)27-15-28-42-29-24-34(25-30-42)38(43)33-20-22-35(40)23-21-33/h11-12,14,16-23,34H,2-10,13,15,24-30H2,1H3
InChIKeyZOEVBUKQLUZZTF-UHFFFAOYSA-N
XLogP10.43
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.85
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
CID 19747725
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
CID 19747704
5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride
CID 19747829
2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
CID 19747682
2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
CID 19747842
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
CID 19747720
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
CID 19747850
2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747805
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
[1-[3-(1-bromonaphthalen-2-yl)oxypropyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 15290380

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile?
The IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile (CID 19747743) is 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile.
What is the SMILES notation for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile?
The canonical SMILES for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12.
What is the InChIKey of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile?
The InChIKey is ZOEVBUKQLUZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51FN2O/c1-2-3-4-5-6-7-8-9-10-13-26-39(31-41,37-19-14-17-32-16-11-12-18-36(32)37)27-15-28-42-29-24-34(25-30-42)38(43)33-20-22-35(40)23-21-33/h11-12,14,16-23,34H,2-10,13,15,24-30H2,1H3.
What are the key properties of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile?
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile has a molecular weight of 582.85 g/mol, XLogP of 10.43, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile is sourced from PubChem (CID 19747743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).