3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid

C32H34N4O4 — CID 157077550

IUPAC3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid
SMILESCc1ccc(-n2cc(-c3cc(C(=O)O)cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3)nn2)cc1
InChIInChI=1S/C32H34N4O4/c1-21-5-11-28(12-6-21)36-20-29(33-34-36)26-17-25(18-27(19-26)30(37)38)23-9-7-22(8-10-23)24-13-15-35(16-14-24)31(39)40-32(2,3)4/h5-12,17-20,24H,13-16H2,1-4H3,(H,37,38)
InChIKeyADDMPIHJAZLXDH-UHFFFAOYSA-N
MW538.65 g/mol
LogP6.72
Rot. Bonds5

About 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid

3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid (PubChem CID 157077550) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid
PubChem CID157077550
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid
SMILESCc1ccc(-n2cc(-c3cc(C(=O)O)cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3)nn2)cc1
InChIInChI=1S/C32H34N4O4/c1-21-5-11-28(12-6-21)36-20-29(33-34-36)26-17-25(18-27(19-26)30(37)38)23-9-7-22(8-10-23)24-13-15-35(16-14-24)31(39)40-32(2,3)4/h5-12,17-20,24H,13-16H2,1-4H3,(H,37,38)
InChIKeyADDMPIHJAZLXDH-UHFFFAOYSA-N
XLogP6.72
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid with MolForge

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Related Compounds

tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
3-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 162396091
tert-butyl 4-[4-[[[4-(4-butyltriazol-1-yl)benzoyl]amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164907724
methyl 3-(4-pyridin-4-yltriazol-1-yl)-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoate
CID 135357077
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl 4-[2-[1-[4-[4-(3,4,5-trifluorophenyl)piperidine-1-carbonyl]phenyl]triazol-4-yl]propan-2-yl]piperazine-1-carboxylate
CID 166352671
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
3-[1-(4-phenylphenyl)triazol-4-yl]benzoic acid
CID 156834067
3-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazin-2-yl]benzoic acid
CID 175660609
tert-butyl 4-[2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 162735592
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid (CID 157077550) is 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid is Cc1ccc(-n2cc(-c3cc(C(=O)O)cc(-c4ccc(C5CCN(C(=O)OC(C)(C)C)CC5)cc4)c3)nn2)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid?
The InChIKey is ADDMPIHJAZLXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-21-5-11-28(12-6-21)36-20-29(33-34-36)26-17-25(18-27(19-26)30(37)38)23-9-7-22(8-10-23)24-13-15-35(16-14-24)31(39)40-32(2,3)4/h5-12,17-20,24H,13-16H2,1-4H3,(H,37,38).
What are the key properties of 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid?
3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid has a molecular weight of 538.65 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)triazol-4-yl]-5-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 157077550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).