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

C35H49FN2O — CID 19747725

IUPAC2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C35H49FN2O/c1-2-3-4-5-6-7-8-9-10-14-24-35(29-37,32-16-12-11-13-17-32)25-15-26-38-27-22-31(23-28-38)34(39)30-18-20-33(36)21-19-30/h11-13,16-21,31H,2-10,14-15,22-28H2,1H3
InChIKeyNHMBAWMWEUCULN-UHFFFAOYSA-N
MW532.79 g/mol
LogP9.27
Rot. Bonds18

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

2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile (PubChem CID 19747725) has the molecular formula C35H49FN2O and a molecular weight of 532.79 g/mol. Its IUPAC name is 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile.

Molecular Properties

Compound Name2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
PubChem CID19747725
Molecular FormulaC35H49FN2O
Molecular Weight532.79 g/mol
Exact Mass532.38
IUPAC Name2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1
InChIInChI=1S/C35H49FN2O/c1-2-3-4-5-6-7-8-9-10-14-24-35(29-37,32-16-12-11-13-17-32)25-15-26-38-27-22-31(23-28-38)34(39)30-18-20-33(36)21-19-30/h11-13,16-21,31H,2-10,14-15,22-28H2,1H3
InChIKeyNHMBAWMWEUCULN-UHFFFAOYSA-N
XLogP9.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.79
LogP ≤ 59.27
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-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
CID 19747682
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-naphthalen-1-yltetradecanenitrile
CID 19747743
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
CID 19747704
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
5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride
CID 19747829
2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747674

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile?
The IUPAC name of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile (CID 19747725) is 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile.
What is the SMILES notation for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile?
The canonical SMILES for 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccccc1.
What is the InChIKey of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile?
The InChIKey is NHMBAWMWEUCULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN2O/c1-2-3-4-5-6-7-8-9-10-14-24-35(29-37,32-16-12-11-13-17-32)25-15-26-38-27-22-31(23-28-38)34(39)30-18-20-33(36)21-19-30/h11-13,16-21,31H,2-10,14-15,22-28H2,1H3.
What are the key properties of 2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile?
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-phenyltetradecanenitrile has a molecular weight of 532.79 g/mol, XLogP of 9.27, 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-phenyltetradecanenitrile is sourced from PubChem (CID 19747725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).