[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone

C23H21ClFN3O — CID 56676146

IUPAC[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H21ClFN3O/c24-19-8-9-20(21(25)15-19)22(18-7-4-10-26-16-18)27-11-13-28(14-12-27)23(29)17-5-2-1-3-6-17/h1-10,15-16,22H,11-14H2
InChIKeyGWOWVHYFEKMHDM-UHFFFAOYSA-N
MW409.89 g/mol
LogP4.42
Rot. Bonds4

About [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone

[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone (PubChem CID 56676146) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone
PubChem CID56676146
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC Name[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H21ClFN3O/c24-19-8-9-20(21(25)15-19)22(18-7-4-10-26-16-18)27-11-13-28(14-12-27)23(29)17-5-2-1-3-6-17/h1-10,15-16,22H,11-14H2
InChIKeyGWOWVHYFEKMHDM-UHFFFAOYSA-N
XLogP4.42
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone (CID 56676146) is [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is GWOWVHYFEKMHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN3O/c24-19-8-9-20(21(25)15-19)22(18-7-4-10-26-16-18)27-11-13-28(14-12-27)23(29)17-5-2-1-3-6-17/h1-10,15-16,22H,11-14H2.
What are the key properties of [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone?
[4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 409.89 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 56676146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).