2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid

C24H25N3O2 — CID 124973403

IUPAC2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nccc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1
InChIInChI=1S/C24H25N3O2/c1-17-25-13-12-23(26-17)20-5-4-14-27(16-20)15-18-8-10-19(11-9-18)21-6-2-3-7-22(21)24(28)29/h2-3,6-13,20H,4-5,14-16H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyKJUKPDQUVMZRAK-FQEVSTJZSA-N
MW387.48 g/mol
LogP4.53
Rot. Bonds5

About 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 124973403) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
PubChem CID124973403
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nccc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1
InChIInChI=1S/C24H25N3O2/c1-17-25-13-12-23(26-17)20-5-4-14-27(16-20)15-18-8-10-19(11-9-18)21-6-2-3-7-22(21)24(28)29/h2-3,6-13,20H,4-5,14-16H2,1H3,(H,28,29)/t20-/m0/s1
InChIKeyKJUKPDQUVMZRAK-FQEVSTJZSA-N
XLogP4.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methyl]phenyl]benzoic acid
CID 110097235
2-[4-[[(3S)-3-(pyrimidin-2-ylmethyl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124952709
2-methyl-4-[(3R)-1-[(6-methyl-3-pyridinyl)methyl]piperidin-3-yl]pyrimidine
CID 124949798
2-[3-(2-methylpyrimidin-4-yl)piperidin-1-yl]acetamide
CID 110250261
2-methyl-4-[1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidine
CID 110091435
[4-[6-(1-benzylpiperidin-3-yl)-2-pyridinyl]phenyl]methanol
CID 110249251
4-[[4-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]benzoic acid
CID 74231502
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
2-methyl-4-[1-[(1-propylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidine
CID 110115044
2-[4-[[(3R)-3-(1,3-thiazol-2-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 125007773
2-[4-[[3-[(5-methyl-2-pyridinyl)methyl]pyrrolidin-1-yl]methyl]phenyl]benzoic acid
CID 110097255
2-methyl-5-pyridin-4-yl-4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine
CID 110213955

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid (CID 124973403) is 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid is Cc1nccc([C@H]2CCCN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1.
What is the InChIKey of 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KJUKPDQUVMZRAK-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-17-25-13-12-23(26-17)20-5-4-14-27(16-20)15-18-8-10-19(11-9-18)21-6-2-3-7-22(21)24(28)29/h2-3,6-13,20H,4-5,14-16H2,1H3,(H,28,29)/t20-/m0/s1.
What are the key properties of 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-3-(2-methylpyrimidin-4-yl)piperidin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 124973403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).