1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

C23H29ClFN3O — CID 23723474

IUPAC1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4ccc(F)cc4Cl)C3)CC2)cc1
InChIInChI=1S/C23H29ClFN3O/c1-29-22-8-6-20(7-9-22)27-11-13-28(14-12-27)21-3-2-10-26(17-21)16-18-4-5-19(25)15-23(18)24/h4-9,15,21H,2-3,10-14,16-17H2,1H3
InChIKeyCTSAWNAZQBOORC-UHFFFAOYSA-N
MW417.96 g/mol
LogP4.27
Rot. Bonds5

About 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (PubChem CID 23723474) has the molecular formula C23H29ClFN3O and a molecular weight of 417.96 g/mol. Its IUPAC name is 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.

Molecular Properties

Compound Name1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
PubChem CID23723474
Molecular FormulaC23H29ClFN3O
Molecular Weight417.96 g/mol
Exact Mass417.20
IUPAC Name1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
SMILESCOc1ccc(N2CCN(C3CCCN(Cc4ccc(F)cc4Cl)C3)CC2)cc1
InChIInChI=1S/C23H29ClFN3O/c1-29-22-8-6-20(7-9-22)27-11-13-28(14-12-27)21-3-2-10-26(17-21)16-18-4-5-19(25)15-23(18)24/h4-9,15,21H,2-3,10-14,16-17H2,1H3
InChIKeyCTSAWNAZQBOORC-UHFFFAOYSA-N
XLogP4.27
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.96
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The IUPAC name of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine (CID 23723474) is 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine.
What is the SMILES notation for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The canonical SMILES for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is COc1ccc(N2CCN(C3CCCN(Cc4ccc(F)cc4Cl)C3)CC2)cc1.
What is the InChIKey of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
The InChIKey is CTSAWNAZQBOORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O/c1-29-22-8-6-20(7-9-22)27-11-13-28(14-12-27)21-3-2-10-26(17-21)16-18-4-5-19(25)15-23(18)24/h4-9,15,21H,2-3,10-14,16-17H2,1H3.
What are the key properties of 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine?
1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine has a molecular weight of 417.96 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-4-(4-methoxyphenyl)piperazine is sourced from PubChem (CID 23723474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).