1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine

C23H23ClFN3O — CID 56682750

IUPAC1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H23ClFN3O/c1-29-22-7-3-2-6-21(22)27-11-13-28(14-12-27)23(17-5-4-10-26-16-17)19-9-8-18(24)15-20(19)25/h2-10,15-16,23H,11-14H2,1H3
InChIKeyKJIXOOBCDORLFG-UHFFFAOYSA-N
MW411.91 g/mol
LogP4.79
Rot. Bonds5

About 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine

1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine (PubChem CID 56682750) has the molecular formula C23H23ClFN3O and a molecular weight of 411.91 g/mol. Its IUPAC name is 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine
PubChem CID56682750
Molecular FormulaC23H23ClFN3O
Molecular Weight411.91 g/mol
Exact Mass411.15
IUPAC Name1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine
SMILESCOc1ccccc1N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1
InChIInChI=1S/C23H23ClFN3O/c1-29-22-7-3-2-6-21(22)27-11-13-28(14-12-27)23(17-5-4-10-26-16-17)19-9-8-18(24)15-20(19)25/h2-10,15-16,23H,11-14H2,1H3
InChIKeyKJIXOOBCDORLFG-UHFFFAOYSA-N
XLogP4.79
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine?
The IUPAC name of 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine (CID 56682750) is 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine?
The canonical SMILES for 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine is COc1ccccc1N1CCN(C(c2cccnc2)c2ccc(Cl)cc2F)CC1.
What is the InChIKey of 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine?
The InChIKey is KJIXOOBCDORLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3O/c1-29-22-7-3-2-6-21(22)27-11-13-28(14-12-27)23(17-5-4-10-26-16-17)19-9-8-18(24)15-20(19)25/h2-10,15-16,23H,11-14H2,1H3.
What are the key properties of 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine?
1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine has a molecular weight of 411.91 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine is sourced from PubChem (CID 56682750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).