2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile

C33H45FN2O3 — CID 19747842

IUPAC2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
SMILESCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H45FN2O3/c1-4-5-6-7-8-9-19-33(25-35,28-13-16-30(38-2)31(24-28)39-3)20-10-21-36-22-17-27(18-23-36)32(37)26-11-14-29(34)15-12-26/h11-16,24,27H,4-10,17-23H2,1-3H3
InChIKeyDOVXVYSUUUDSGR-UHFFFAOYSA-N
MW536.73 g/mol
LogP7.73
Rot. Bonds16

About 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile

2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile (PubChem CID 19747842) has the molecular formula C33H45FN2O3 and a molecular weight of 536.73 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
PubChem CID19747842
Molecular FormulaC33H45FN2O3
Molecular Weight536.73 g/mol
Exact Mass536.34
IUPAC Name2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile
SMILESCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H45FN2O3/c1-4-5-6-7-8-9-19-33(25-35,28-13-16-30(38-2)31(24-28)39-3)20-10-21-36-22-17-27(18-23-36)32(37)26-11-14-29(34)15-12-26/h11-16,24,27H,4-10,17-23H2,1-3H3
InChIKeyDOVXVYSUUUDSGR-UHFFFAOYSA-N
XLogP7.73
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile (CID 19747842) is 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile is CCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile?
The InChIKey is DOVXVYSUUUDSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN2O3/c1-4-5-6-7-8-9-19-33(25-35,28-13-16-30(38-2)31(24-28)39-3)20-10-21-36-22-17-27(18-23-36)32(37)26-11-14-29(34)15-12-26/h11-16,24,27H,4-10,17-23H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile?
2-(3,4-dimethoxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile has a molecular weight of 536.73 g/mol, XLogP of 7.73, 16 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-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]decanenitrile is sourced from PubChem (CID 19747842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).