4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid

C17H18ClN3O2 — CID 136549785

IUPAC4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-9-19-16(20-10-15)13-5-7-21(8-6-13)11-12-1-3-14(4-2-12)17(22)23/h1-4,9-10,13H,5-8,11H2,(H,22,23)
InChIKeyORTKENBQCBSLHM-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.21
Rot. Bonds4

About 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid

4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 136549785) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
PubChem CID136549785
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3ncc(Cl)cn3)CC2)cc1
InChIInChI=1S/C17H18ClN3O2/c18-15-9-19-16(20-10-15)13-5-7-21(8-6-13)11-12-1-3-14(4-2-12)17(22)23/h1-4,9-10,13H,5-8,11H2,(H,22,23)
InChIKeyORTKENBQCBSLHM-UHFFFAOYSA-N
XLogP3.21
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
4-[[(3R)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methyl]benzoic acid
CID 125003047
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoic acid
CID 103498140
4-[[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]benzoic acid
CID 56741084
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoic acid
CID 106836390
4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032607
4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid (CID 136549785) is 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3ncc(Cl)cn3)CC2)cc1.
What is the InChIKey of 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ORTKENBQCBSLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c18-15-9-19-16(20-10-15)13-5-7-21(8-6-13)11-12-1-3-14(4-2-12)17(22)23/h1-4,9-10,13H,5-8,11H2,(H,22,23).
What are the key properties of 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid?
4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 331.80 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136549785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).