methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate

C28H32N4O3 — CID 178075954

IUPACmethyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(-c4n[nH]c(C)n4)c(C4CCC4)cc3C)CC2)cc1
InChIInChI=1S/C28H32N4O3/c1-17-15-24(21-5-4-6-21)25(26-29-18(2)30-31-26)16-23(17)27(33)32-13-11-20(12-14-32)19-7-9-22(10-8-19)28(34)35-3/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,29,30,31)
InChIKeyNRJYHKFFXSAXBO-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.16
Rot. Bonds5

About methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate

methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate (PubChem CID 178075954) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
PubChem CID178075954
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Namemethyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCN(C(=O)c3cc(-c4n[nH]c(C)n4)c(C4CCC4)cc3C)CC2)cc1
InChIInChI=1S/C28H32N4O3/c1-17-15-24(21-5-4-6-21)25(26-29-18(2)30-31-26)16-23(17)27(33)32-13-11-20(12-14-32)19-7-9-22(10-8-19)28(34)35-3/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,29,30,31)
InChIKeyNRJYHKFFXSAXBO-UHFFFAOYSA-N
XLogP5.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate with MolForge

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Related Compounds

4-[1-[4-cyclopentyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile;molecular hydrogen
CID 176574142
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]-4-methoxypiperidin-4-yl]benzonitrile
CID 178075942
4-[1-[2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)-4-pentan-3-ylbenzoyl]piperidin-4-yl]benzonitrile
CID 118260357
[4-(4-aminophenyl)piperidin-1-yl]-[2-methyl-4-(3-methylpyrrolidin-1-yl)-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]methanone
CID 138717642
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanol;methyl 5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoate
CID 157214542
[4-cyclobutyl-5-(5-ethyl-1H-pyrazol-3-yl)-2-methylphenyl]-[4-(4-ethynylphenyl)piperidin-1-yl]methanone
CID 157289205
4-[1-(4-cyclobutyl-5-formyl-2-methylbenzoyl)piperidin-4-yl]benzonitrile
CID 86672547
4-[1-[5-[5-(4-methoxybutan-2-yl)-1H-1,2,4-triazol-3-yl]-2,4-dimethylbenzoyl]piperidin-4-yl]benzonitrile
CID 139453895
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-N,4-dimethylbenzamide;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-cyclobutyl-4-methylbenzoic acid;methanamine
CID 158788228
2-cyclobutyl-5-[4-(1H-indazol-5-yl)piperidine-1-carbonyl]-N,4-dimethylbenzamide;4-cyclobutyl-2-methyl-5-(methylcarbamoyl)benzoic acid;5-piperidin-4-yl-1H-indazole
CID 160528771
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
2-cyclobutyl-5-(4-imidazo[1,2-a]pyridin-6-ylpiperidine-1-carbonyl)-N,4-dimethylbenzamide
CID 90066765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate?
The IUPAC name of methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate (CID 178075954) is methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate?
The canonical SMILES for methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate is COC(=O)c1ccc(C2CCN(C(=O)c3cc(-c4n[nH]c(C)n4)c(C4CCC4)cc3C)CC2)cc1.
What is the InChIKey of methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate?
The InChIKey is NRJYHKFFXSAXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-17-15-24(21-5-4-6-21)25(26-29-18(2)30-31-26)16-23(17)27(33)32-13-11-20(12-14-32)19-7-9-22(10-8-19)28(34)35-3/h7-10,15-16,20-21H,4-6,11-14H2,1-3H3,(H,29,30,31).
What are the key properties of methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate?
methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate has a molecular weight of 472.59 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzoate is sourced from PubChem (CID 178075954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).