3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

C24H23N3O3 — CID 72896375

IUPAC3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1ncc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)c(-c2ccccc2)n1
InChIInChI=1S/C24H23N3O3/c1-16-25-14-21(22(26-16)17-7-3-2-4-8-17)23(28)27-12-6-11-20(15-27)18-9-5-10-19(13-18)24(29)30/h2-5,7-10,13-14,20H,6,11-12,15H2,1H3,(H,29,30)
InChIKeyFJQQZHFMONYJCP-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.17
Rot. Bonds4

About 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid

3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72896375) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72896375
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1ncc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)c(-c2ccccc2)n1
InChIInChI=1S/C24H23N3O3/c1-16-25-14-21(22(26-16)17-7-3-2-4-8-17)23(28)27-12-6-11-20(15-27)18-9-5-10-19(13-18)24(29)30/h2-5,7-10,13-14,20H,6,11-12,15H2,1H3,(H,29,30)
InChIKeyFJQQZHFMONYJCP-UHFFFAOYSA-N
XLogP4.17
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[(3R)-1-(isoquinoline-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97191115
3-[1-[2-(ethylamino)pyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 72856458
3-[1-(5-cyclohexyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72844387
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72923298
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid
CID 97194543
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid (CID 72896375) is 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid is Cc1ncc(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)c(-c2ccccc2)n1.
What is the InChIKey of 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is FJQQZHFMONYJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-16-25-14-21(22(26-16)17-7-3-2-4-8-17)23(28)27-12-6-11-20(15-27)18-9-5-10-19(13-18)24(29)30/h2-5,7-10,13-14,20H,6,11-12,15H2,1H3,(H,29,30).
What are the key properties of 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid?
3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 401.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72896375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).