2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid

C24H24ClN3O2 — CID 89474509

IUPAC2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c25-21-8-4-7-19(15-21)23(18-5-2-1-3-6-18)28-13-11-27(12-14-28)17-22-16-20(24(29)30)9-10-26-22/h1-10,15-16,23H,11-14,17H2,(H,29,30)
InChIKeyFCUPBRNTMSUVHM-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.34
Rot. Bonds6

About 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid

2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 89474509) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
PubChem CID89474509
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c25-21-8-4-7-19(15-21)23(18-5-2-1-3-6-18)28-13-11-27(12-14-28)17-22-16-20(24(29)30)9-10-26-22/h1-10,15-16,23H,11-14,17H2,(H,29,30)
InChIKeyFCUPBRNTMSUVHM-UHFFFAOYSA-N
XLogP4.34
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid (CID 89474509) is 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN2CCN(C(c3ccccc3)c3cccc(Cl)c3)CC2)c1.
What is the InChIKey of 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is FCUPBRNTMSUVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-21-8-4-7-19(15-21)23(18-5-2-1-3-6-18)28-13-11-27(12-14-28)17-22-16-20(24(29)30)9-10-26-22/h1-10,15-16,23H,11-14,17H2,(H,29,30).
What are the key properties of 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 421.93 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 89474509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).