[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone

C23H22ClN3O — CID 56676140

IUPAC[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H22ClN3O/c24-21-10-8-18(9-11-21)22(20-7-4-12-25-17-20)26-13-15-27(16-14-26)23(28)19-5-2-1-3-6-19/h1-12,17,22H,13-16H2
InChIKeyOJVPPJBPMUOWNF-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.28
Rot. Bonds4

About [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone

[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone (PubChem CID 56676140) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone
PubChem CID56676140
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1
InChIInChI=1S/C23H22ClN3O/c24-21-10-8-18(9-11-21)22(20-7-4-12-25-17-20)26-13-15-27(16-14-26)23(28)19-5-2-1-3-6-19/h1-12,17,22H,13-16H2
InChIKeyOJVPPJBPMUOWNF-UHFFFAOYSA-N
XLogP4.28
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone (CID 56676140) is [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(c2ccc(Cl)cc2)c2cccnc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is OJVPPJBPMUOWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O/c24-21-10-8-18(9-11-21)22(20-7-4-12-25-17-20)26-13-15-27(16-14-26)23(28)19-5-2-1-3-6-19/h1-12,17,22H,13-16H2.
What are the key properties of [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
[4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 391.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 56676140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).