[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone

C27H33Cl2N3O — CID 11477295

IUPAC[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(N1CCCC(CN2CCN(c3ccccc3Cl)CC2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C27H33Cl2N3O/c28-23-10-8-22(9-11-23)27(12-4-13-27)26(33)32-14-3-5-21(20-32)19-30-15-17-31(18-16-30)25-7-2-1-6-24(25)29/h1-2,6-11,21H,3-5,12-20H2
InChIKeyWXTOVYWNQXXDRG-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.48
Rot. Bonds5

About [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone

[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 11477295) has the molecular formula C27H33Cl2N3O and a molecular weight of 486.49 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID11477295
Molecular FormulaC27H33Cl2N3O
Molecular Weight486.49 g/mol
Exact Mass485.20
IUPAC Name[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(N1CCCC(CN2CCN(c3ccccc3Cl)CC2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C27H33Cl2N3O/c28-23-10-8-22(9-11-23)27(12-4-13-27)26(33)32-14-3-5-21(20-32)19-30-15-17-31(18-16-30)25-7-2-1-6-24(25)29/h1-2,6-11,21H,3-5,12-20H2
InChIKeyWXTOVYWNQXXDRG-UHFFFAOYSA-N
XLogP5.48
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone (CID 11477295) is [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone is O=C(N1CCCC(CN2CCN(c3ccccc3Cl)CC2)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is WXTOVYWNQXXDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O/c28-23-10-8-22(9-11-23)27(12-4-13-27)26(33)32-14-3-5-21(20-32)19-30-15-17-31(18-16-30)25-7-2-1-6-24(25)29/h1-2,6-11,21H,3-5,12-20H2.
What are the key properties of [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 486.49 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclobutyl]-[3-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 11477295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).