[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone

C23H20ClFN4O — CID 67740171

IUPAC[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESC=C(F)c1ccc(N2CCNC(c3cccc(Cl)c3)C2)nc1C(=O)c1cccnc1
InChIInChI=1S/C23H20ClFN4O/c1-15(25)19-7-8-21(28-22(19)23(30)17-5-3-9-26-13-17)29-11-10-27-20(14-29)16-4-2-6-18(24)12-16/h2-9,12-13,20,27H,1,10-11,14H2
InChIKeyGDOPWTGXTRULBD-UHFFFAOYSA-N
MW422.89 g/mol
LogP4.45
Rot. Bonds5

About [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone

[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone (PubChem CID 67740171) has the molecular formula C23H20ClFN4O and a molecular weight of 422.89 g/mol. Its IUPAC name is [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone
PubChem CID67740171
Molecular FormulaC23H20ClFN4O
Molecular Weight422.89 g/mol
Exact Mass422.13
IUPAC Name[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone
SMILESC=C(F)c1ccc(N2CCNC(c3cccc(Cl)c3)C2)nc1C(=O)c1cccnc1
InChIInChI=1S/C23H20ClFN4O/c1-15(25)19-7-8-21(28-22(19)23(30)17-5-3-9-26-13-17)29-11-10-27-20(14-29)16-4-2-6-18(24)12-16/h2-9,12-13,20,27H,1,10-11,14H2
InChIKeyGDOPWTGXTRULBD-UHFFFAOYSA-N
XLogP4.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The IUPAC name of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone (CID 67740171) is [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone.
What is the SMILES notation for [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The canonical SMILES for [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone is C=C(F)c1ccc(N2CCNC(c3cccc(Cl)c3)C2)nc1C(=O)c1cccnc1.
What is the InChIKey of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone?
The InChIKey is GDOPWTGXTRULBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN4O/c1-15(25)19-7-8-21(28-22(19)23(30)17-5-3-9-26-13-17)29-11-10-27-20(14-29)16-4-2-6-18(24)12-16/h2-9,12-13,20,27H,1,10-11,14H2.
What are the key properties of [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone?
[6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone has a molecular weight of 422.89 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(3-chlorophenyl)piperazin-1-yl]-3-(1-fluoroethenyl)-2-pyridinyl]-pyridin-3-ylmethanone is sourced from PubChem (CID 67740171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).