N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride

C27H36Cl2FN3O — CID 11577062

IUPACN-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride
SMILESCl.O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H35ClFN3O.ClH/c28-24-12-6-13-25(29)23(24)20-32-18-16-31(17-19-32)15-7-14-30-27(33)26(22-10-4-5-11-22)21-8-2-1-3-9-21;/h1-3,6,8-9,12-13,22,26H,4-5,7,10-11,14-20H2,(H,30,33);1H
InChIKeyZPQDUUWQRVFTNL-UHFFFAOYSA-N
MW508.51 g/mol
LogP5.50
Rot. Bonds9

About N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride

N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride (PubChem CID 11577062) has the molecular formula C27H36Cl2FN3O and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride
PubChem CID11577062
Molecular FormulaC27H36Cl2FN3O
Molecular Weight508.51 g/mol
Exact Mass507.22
IUPAC NameN-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride
SMILESCl.O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)C(c1ccccc1)C1CCCC1
InChIInChI=1S/C27H35ClFN3O.ClH/c28-24-12-6-13-25(29)23(24)20-32-18-16-31(17-19-32)15-7-14-30-27(33)26(22-10-4-5-11-22)21-8-2-1-3-9-21;/h1-3,6,8-9,12-13,22,26H,4-5,7,10-11,14-20H2,(H,30,33);1H
InChIKeyZPQDUUWQRVFTNL-UHFFFAOYSA-N
XLogP5.50
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide
CID 11597917
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7316831
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1S)-3-methyl-1-phenylbutyl]piperidine-4-carboxamide
CID 94025120
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693
2-cyclopentyl-2-phenyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]acetamide
CID 91794763
1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 45015159
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45020578
(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 122037934
1-[(2-chloro-6-fluorophenyl)methyl]-N-[2-(4-propan-2-ylphenyl)ethyl]piperidine-4-carboxamide
CID 45012835
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride?
The IUPAC name of N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride (CID 11577062) is N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride.
What is the SMILES notation for N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride?
The canonical SMILES for N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride is Cl.O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)C(c1ccccc1)C1CCCC1.
What is the InChIKey of N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride?
The InChIKey is ZPQDUUWQRVFTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN3O.ClH/c28-24-12-6-13-25(29)23(24)20-32-18-16-31(17-19-32)15-7-14-30-27(33)26(22-10-4-5-11-22)21-8-2-1-3-9-21;/h1-3,6,8-9,12-13,22,26H,4-5,7,10-11,14-20H2,(H,30,33);1H.
What are the key properties of N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride?
N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride has a molecular weight of 508.51 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride is sourced from PubChem (CID 11577062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).