4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid

C23H32N4O4 — CID 167508485

IUPAC4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)nn1CCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N4O4/c1-16-24-20(18-7-9-19(10-8-18)21(28)29)25-27(16)13-5-6-17-11-14-26(15-12-17)22(30)31-23(2,3)4/h7-10,17H,5-6,11-15H2,1-4H3,(H,28,29)
InChIKeyVNDKRNJCQLUXHI-UHFFFAOYSA-N
MW428.53 g/mol
LogP4.38
Rot. Bonds6

About 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid

4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid (PubChem CID 167508485) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid
PubChem CID167508485
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid
SMILESCc1nc(-c2ccc(C(=O)O)cc2)nn1CCCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H32N4O4/c1-16-24-20(18-7-9-19(10-8-18)21(28)29)25-27(16)13-5-6-17-11-14-26(15-12-17)22(30)31-23(2,3)4/h7-10,17H,5-6,11-15H2,1-4H3,(H,28,29)
InChIKeyVNDKRNJCQLUXHI-UHFFFAOYSA-N
XLogP4.38
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl 4-[3-(4,6-dimethylpyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 71634340
tert-butyl 4-(3-bromopropyl)piperidine-1-carboxylate;tert-butyl 4-(3-hydroxypropyl)piperidine-1-carboxylate
CID 160709457
4-[6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-pyridinyl]benzoic acid
CID 175660741
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[2-(2,4,5-trimethylimidazol-1-yl)ethyl]piperidine-1-carboxylate
CID 23084142
6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethoxy]pyridine-3-carboxylic acid
CID 19034100
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[3-(4-methyl-2,3-dihydroindol-1-yl)propyl]piperidine-1-carboxylate
CID 68871525
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-[3-[(6-methyl-5-methylsulfonyl-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 66983158
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
4-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]benzoic acid
CID 142325362

Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid (CID 167508485) is 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid is Cc1nc(-c2ccc(C(=O)O)cc2)nn1CCCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid?
The InChIKey is VNDKRNJCQLUXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O4/c1-16-24-20(18-7-9-19(10-8-18)21(28)29)25-27(16)13-5-6-17-11-14-26(15-12-17)22(30)31-23(2,3)4/h7-10,17H,5-6,11-15H2,1-4H3,(H,28,29).
What are the key properties of 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid?
4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid has a molecular weight of 428.53 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]-1,2,4-triazol-3-yl]benzoic acid is sourced from PubChem (CID 167508485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).