(4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone

C24H29ClFN3O — CID 2903634

IUPAC(4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29ClFN3O/c25-22-7-4-8-23(26)21(22)18-27-11-9-20(10-12-27)24(30)29-15-13-28(14-16-29)17-19-5-2-1-3-6-19/h1-8,20H,9-18H2
InChIKeyCOKBSDZAACUTPA-UHFFFAOYSA-N
MW429.97 g/mol
LogP4.04
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone

(4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone (PubChem CID 2903634) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone
PubChem CID2903634
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC Name(4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C24H29ClFN3O/c25-22-7-4-8-23(26)21(22)18-27-11-9-20(10-12-27)24(30)29-15-13-28(14-16-29)17-19-5-2-1-3-6-19/h1-8,20H,9-18H2
InChIKeyCOKBSDZAACUTPA-UHFFFAOYSA-N
XLogP4.04
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone (CID 2903634) is (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone is O=C(C1CCN(Cc2c(F)cccc2Cl)CC1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone?
The InChIKey is COKBSDZAACUTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c25-22-7-4-8-23(26)21(22)18-27-11-9-20(10-12-27)24(30)29-15-13-28(14-16-29)17-19-5-2-1-3-6-19/h1-8,20H,9-18H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone?
(4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone has a molecular weight of 429.97 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 2903634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).