2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile

C41H61FN2O3 — CID 19747720

IUPAC2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
SMILESCCCCCCCCCCCCCCC(C#N)(CCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C41H61FN2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-41(33-43,36-21-24-38(46-2)39(32-36)47-3)28-17-15-18-29-44-30-25-35(26-31-44)40(45)34-19-22-37(42)23-20-34/h19-24,32,35H,4-18,25-31H2,1-3H3
InChIKeyARBCFBJFEJFANS-UHFFFAOYSA-N
MW648.95 g/mol
LogP10.85
Rot. Bonds24

About 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile

2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile (PubChem CID 19747720) has the molecular formula C41H61FN2O3 and a molecular weight of 648.95 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
PubChem CID19747720
Molecular FormulaC41H61FN2O3
Molecular Weight648.95 g/mol
Exact Mass648.47
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile
SMILESCCCCCCCCCCCCCCC(C#N)(CCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C41H61FN2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-41(33-43,36-21-24-38(46-2)39(32-36)47-3)28-17-15-18-29-44-30-25-35(26-31-44)40(45)34-19-22-37(42)23-20-34/h19-24,32,35H,4-18,25-31H2,1-3H3
InChIKeyARBCFBJFEJFANS-UHFFFAOYSA-N
XLogP10.85
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.95
LogP ≤ 510.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
CID 19747850
2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
CID 19747842
2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747805
2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
CID 19747682
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
CID 19747725
2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747674
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
CID 19747704
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile
CID 19747743
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
2-(3,4-dimethoxyphenyl)-2-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)piperidin-1-yl]propyl]heptanenitrile
CID 22990996
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile (CID 19747720) is 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile is CCCCCCCCCCCCCCC(C#N)(CCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile?
The InChIKey is ARBCFBJFEJFANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61FN2O3/c1-4-5-6-7-8-9-10-11-12-13-14-16-27-41(33-43,36-21-24-38(46-2)39(32-36)47-3)28-17-15-18-29-44-30-25-35(26-31-44)40(45)34-19-22-37(42)23-20-34/h19-24,32,35H,4-18,25-31H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile?
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile has a molecular weight of 648.95 g/mol, XLogP of 10.85, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]hexadecanenitrile is sourced from PubChem (CID 19747720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).