3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid

C23H29N3O2 — CID 97199508

IUPAC3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(Cc3cnc(C4CCCCC4)nc3)C2)c1
InChIInChI=1S/C23H29N3O2/c27-23(28)20-9-4-8-19(12-20)21-10-5-11-26(16-21)15-17-13-24-22(25-14-17)18-6-2-1-3-7-18/h4,8-9,12-14,18,21H,1-3,5-7,10-11,15-16H2,(H,27,28)/t21-/m1/s1
InChIKeyHQROMSTZQKEJAU-OAQYLSRUSA-N
MW379.50 g/mol
LogP4.60
Rot. Bonds5

About 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid

3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97199508) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97199508
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
SMILESO=C(O)c1cccc([C@@H]2CCCN(Cc3cnc(C4CCCCC4)nc3)C2)c1
InChIInChI=1S/C23H29N3O2/c27-23(28)20-9-4-8-19(12-20)21-10-5-11-26(16-21)15-17-13-24-22(25-14-17)18-6-2-1-3-7-18/h4,8-9,12-14,18,21H,1-3,5-7,10-11,15-16H2,(H,27,28)/t21-/m1/s1
InChIKeyHQROMSTZQKEJAU-OAQYLSRUSA-N
XLogP4.60
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
CID 97196675
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97205716
3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97207072
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353
3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97195148
3-[(3S)-1-[[4-methoxy-3-(methoxymethyl)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97200432
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
CID 97187836
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[1-(2-methyl-2-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid
CID 72915723

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid (CID 97199508) is 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid is O=C(O)c1cccc([C@@H]2CCCN(Cc3cnc(C4CCCCC4)nc3)C2)c1.
What is the InChIKey of 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is HQROMSTZQKEJAU-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H29N3O2/c27-23(28)20-9-4-8-19(12-20)21-10-5-11-26(16-21)15-17-13-24-22(25-14-17)18-6-2-1-3-7-18/h4,8-9,12-14,18,21H,1-3,5-7,10-11,15-16H2,(H,27,28)/t21-/m1/s1.
What are the key properties of 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid?
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 379.50 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97199508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).