2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile

C35H49FN2O3 — CID 19747682

IUPAC2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C35H49FN2O3/c1-2-3-4-5-6-7-8-9-10-11-21-35(27-37,30-15-18-32(39)33(40)26-30)22-12-23-38-24-19-29(20-25-38)34(41)28-13-16-31(36)17-14-28/h13-18,26,29,39-40H,2-12,19-25H2,1H3
InChIKeyKBXFCEBOPCYRHF-UHFFFAOYSA-N
MW564.79 g/mol
LogP8.68
Rot. Bonds18

About 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile

2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile (PubChem CID 19747682) has the molecular formula C35H49FN2O3 and a molecular weight of 564.79 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
PubChem CID19747682
Molecular FormulaC35H49FN2O3
Molecular Weight564.79 g/mol
Exact Mass564.37
IUPAC Name2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile
SMILESCCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1
InChIInChI=1S/C35H49FN2O3/c1-2-3-4-5-6-7-8-9-10-11-21-35(27-37,30-15-18-32(39)33(40)26-30)22-12-23-38-24-19-29(20-25-38)34(41)28-13-16-31(36)17-14-28/h13-18,26,29,39-40H,2-12,19-25H2,1H3
InChIKeyKBXFCEBOPCYRHF-UHFFFAOYSA-N
XLogP8.68
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.79
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-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-(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
2-[3-(4-benzoylpiperidin-1-yl)propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747805
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
2-[3-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]propyl]-2-(3,4-dimethoxyphenyl)tetradecanenitrile
CID 19747674
(1-hexylpiperidin-4-yl)-phenylmethanone
CID 21135926
(1-heptylpiperidin-4-yl)-phenylmethanone
CID 72793584
CID 174952895
CID 174952895

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile?
The IUPAC name of 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile (CID 19747682) is 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile is CCCCCCCCCCCCC(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile?
The InChIKey is KBXFCEBOPCYRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49FN2O3/c1-2-3-4-5-6-7-8-9-10-11-21-35(27-37,30-15-18-32(39)33(40)26-30)22-12-23-38-24-19-29(20-25-38)34(41)28-13-16-31(36)17-14-28/h13-18,26,29,39-40H,2-12,19-25H2,1H3.
What are the key properties of 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile?
2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile has a molecular weight of 564.79 g/mol, XLogP of 8.68, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)-2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]tetradecanenitrile is sourced from PubChem (CID 19747682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).