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

C39H57FN2O3 — CID 19747850

IUPAC2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C39H57FN2O3/c1-4-5-6-7-8-9-10-11-12-14-25-39(31-41,34-19-22-36(44-2)37(30-34)45-3)26-15-13-16-27-42-28-23-33(24-29-42)38(43)32-17-20-35(40)21-18-32/h17-22,30,33H,4-16,23-29H2,1-3H3
InChIKeyNJMFPKKCMMULAE-UHFFFAOYSA-N
MW620.89 g/mol
LogP10.07
Rot. Bonds22

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

2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile (PubChem CID 19747850) has the molecular formula C39H57FN2O3 and a molecular weight of 620.89 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
PubChem CID19747850
Molecular FormulaC39H57FN2O3
Molecular Weight620.89 g/mol
Exact Mass620.44
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C39H57FN2O3/c1-4-5-6-7-8-9-10-11-12-14-25-39(31-41,34-19-22-36(44-2)37(30-34)45-3)26-15-13-16-27-42-28-23-33(24-29-42)38(43)32-17-20-35(40)21-18-32/h17-22,30,33H,4-16,23-29H2,1-3H3
InChIKeyNJMFPKKCMMULAE-UHFFFAOYSA-N
XLogP10.07
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.89
LogP ≤ 510.07
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile (CID 19747850) is 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile is CCCCCCCCCCCCC(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]tetradecanenitrile?
The InChIKey is NJMFPKKCMMULAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57FN2O3/c1-4-5-6-7-8-9-10-11-12-14-25-39(31-41,34-19-22-36(44-2)37(30-34)45-3)26-15-13-16-27-42-28-23-33(24-29-42)38(43)32-17-20-35(40)21-18-32/h17-22,30,33H,4-16,23-29H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile?
2-(3,4-dimethoxyphenyl)-2-[5-[4-(4-fluorobenzoyl)piperidin-1-yl]pentyl]tetradecanenitrile has a molecular weight of 620.89 g/mol, XLogP of 10.07, 22 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]tetradecanenitrile is sourced from PubChem (CID 19747850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).