5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride

C30H34ClFN2O — CID 19747829

IUPAC5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCC(C)C(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12.Cl
InChIInChI=1S/C30H33FN2O.ClH/c1-22(2)30(21-32,28-10-5-8-23-7-3-4-9-27(23)28)17-6-18-33-19-15-25(16-20-33)29(34)24-11-13-26(31)14-12-24;/h3-5,7-14,22,25H,6,15-20H2,1-2H3;1H
InChIKeyYDKSJNXDZITCEO-UHFFFAOYSA-N
MW493.07 g/mol
LogP7.19
Rot. Bonds8

About 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride

5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride (PubChem CID 19747829) has the molecular formula C30H34ClFN2O and a molecular weight of 493.07 g/mol. Its IUPAC name is 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride
PubChem CID19747829
Molecular FormulaC30H34ClFN2O
Molecular Weight493.07 g/mol
Exact Mass492.23
IUPAC Name5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride
SMILESCC(C)C(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12.Cl
InChIInChI=1S/C30H33FN2O.ClH/c1-22(2)30(21-32,28-10-5-8-23-7-3-4-9-27(23)28)17-6-18-33-19-15-25(16-20-33)29(34)24-11-13-26(31)14-12-24;/h3-5,7-14,22,25H,6,15-20H2,1-2H3;1H
InChIKeyYDKSJNXDZITCEO-UHFFFAOYSA-N
XLogP7.19
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-phenyltetradecanenitrile
CID 19747725
2-(2-fluorophenyl)-5-piperazin-1-yl-2-propan-2-ylpentanenitrile
CID 22393631
5-[4-(2-methoxypropanoyl)piperazin-1-yl]-2-(2-methylphenyl)-2-propan-2-ylpentanenitrile;hydrochloride
CID 51057105
(2R)-2-(2-methylphenyl)-5-(4-methylpiperazin-1-yl)-2-propan-2-ylpentanenitrile
CID 92763456
[1-[3-(1-bromonaphthalen-2-yl)oxypropyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 15290380
2-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-2-(1-methylpyrrol-2-yl)tetradecanenitrile
CID 19747704
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
2-[4-(4-fluorobenzoyl)piperidin-1-yl]acetonitrile
CID 3020042
2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]phthalazin-1-one;hydrochloride
CID 22150162
(4-fluorophenyl)-[1-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]butyl]piperidin-4-yl]methanone
CID 57162230
3-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propyl]-1,3-benzothiazol-2-one
CID 21424822

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride?
The IUPAC name of 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride (CID 19747829) is 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride.
What is the SMILES notation for 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride?
The canonical SMILES for 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride is CC(C)C(C#N)(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1cccc2ccccc12.Cl.
What is the InChIKey of 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride?
The InChIKey is YDKSJNXDZITCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN2O.ClH/c1-22(2)30(21-32,28-10-5-8-23-7-3-4-9-27(23)28)17-6-18-33-19-15-25(16-20-33)29(34)24-11-13-26(31)14-12-24;/h3-5,7-14,22,25H,6,15-20H2,1-2H3;1H.
What are the key properties of 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride?
5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride has a molecular weight of 493.07 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorobenzoyl)piperidin-1-yl]-2-naphthalen-1-yl-2-propan-2-ylpentanenitrile;hydrochloride is sourced from PubChem (CID 19747829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).