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

C24H24ClN3O2 — CID 89474863

IUPAC2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c25-21-8-6-19(7-9-21)23(18-4-2-1-3-5-18)28-14-12-27(13-15-28)17-22-16-20(24(29)30)10-11-26-22/h1-11,16,23H,12-15,17H2,(H,29,30)
InChIKeyYDEVREHYKIWRJH-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.34
Rot. Bonds6

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

2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 89474863) has the molecular formula C24H24ClN3O2 and a molecular weight of 421.93 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
PubChem CID89474863
Molecular FormulaC24H24ClN3O2
Molecular Weight421.93 g/mol
Exact Mass421.16
IUPAC Name2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C24H24ClN3O2/c25-21-8-6-19(7-9-21)23(18-4-2-1-3-5-18)28-14-12-27(13-15-28)17-22-16-20(24(29)30)10-11-26-22/h1-11,16,23H,12-15,17H2,(H,29,30)
InChIKeyYDEVREHYKIWRJH-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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Related Compounds

[[(4-Chlorophenyl)-pyridin-4-ylmethylidene]amino] benzoate
CID 770379
Rupatadine Impurity 43
CID 10456190
6-[[(3E)-3-[(4-chlorophenyl)-phenylmethylidene]-2-oxoindol-1-yl]methyl]pyridine-3-carboxylic acid
CID 51034106
4-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carbonyl]benzoic acid
CID 44353932
5-[Bis[(3-chlorophenyl)methyl]amino]pyridine-2-carboxylic acid
CID 12640230
4-[3-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]benzoic acid
CID 166926976
US10752596, Example 31
CID 138532481
2-Chloro-5-(pyridin-2-yl)benzoic acid
CID 57422926
2-{[2-(2-Pyridin-2-ylethyl)piperidin-1-yl]methyl}nicotinic acid
CID 50974217
2-{[2-(2-Phenylethyl)pyrrolidin-1-yl]methyl}nicotinic acid
CID 50976180
4,4'-Dicarboxy(phenylethenyl)-2,2'-bipyridine
CID 67361683
2-{[(2-Chloro-6-fluorobenzyl)(ethyl)amino]methyl}nicotinic acid
CID 50951320

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid (CID 89474863) is 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is YDEVREHYKIWRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O2/c25-21-8-6-19(7-9-21)23(18-4-2-1-3-5-18)28-14-12-27(13-15-28)17-22-16-20(24(29)30)10-11-26-22/h1-11,16,23H,12-15,17H2,(H,29,30).
What are the key properties of 2-[[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid?
2-[[4-[(4-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-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 89474863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).