4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

C19H22ClN3O2 — CID 56866157

IUPAC4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCc1ncc(C)c(N2CCC(Cc3ccc(Cl)cc3)(C(=O)O)CC2)n1
InChIInChI=1S/C19H22ClN3O2/c1-13-12-21-14(2)22-17(13)23-9-7-19(8-10-23,18(24)25)11-15-3-5-16(20)6-4-15/h3-6,12H,7-11H2,1-2H3,(H,24,25)
InChIKeyHLBMHAYYFHAMKU-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.66
Rot. Bonds4

About 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid

4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid (PubChem CID 56866157) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
PubChem CID56866157
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid
SMILESCc1ncc(C)c(N2CCC(Cc3ccc(Cl)cc3)(C(=O)O)CC2)n1
InChIInChI=1S/C19H22ClN3O2/c1-13-12-21-14(2)22-17(13)23-9-7-19(8-10-23,18(24)25)11-15-3-5-16(20)6-4-15/h3-6,12H,7-11H2,1-2H3,(H,24,25)
InChIKeyHLBMHAYYFHAMKU-UHFFFAOYSA-N
XLogP3.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid (CID 56866157) is 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid is Cc1ncc(C)c(N2CCC(Cc3ccc(Cl)cc3)(C(=O)O)CC2)n1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid?
The InChIKey is HLBMHAYYFHAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-13-12-21-14(2)22-17(13)23-9-7-19(8-10-23,18(24)25)11-15-3-5-16(20)6-4-15/h3-6,12H,7-11H2,1-2H3,(H,24,25).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid?
4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid has a molecular weight of 359.86 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 56866157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).