4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide

C36H42N6O3 — CID 91358463

About 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide

4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide (PubChem CID 91358463) has the molecular formula C36H42N6O3 and a molecular weight of 606.77 g/mol. Its IUPAC name is 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
• PubChem CID: 91358463
• Molecular Formula: C36H42N6O3
• Molecular Weight: 606.77 g/mol
• Exact Mass: 606.33
• IUPAC Name: 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)Nc4ccc5c(c4)CCO5)CC3)cc2)cc1
• InChI: InChI=1S/C36H42N6O3/c1-24-5-12-30(13-6-24)42-33(23-32(40-42)36(2,3)4)39-34(43)37-28-9-7-25(8-10-28)21-26-15-18-41(19-16-26)35(44)38-29-11-14-31-27(22-29)17-20-45-31/h5-14,22-23,26H,15-21H2,1-4H3,(H,38,44)(H2,37,39,43)
• InChIKey: LSCNLAJXIWGKNY-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.77
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide?

The IUPAC name of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide (CID 91358463) is 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide?

The canonical SMILES for 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(CC3CCN(C(=O)Nc4ccc5c(c4)CCO5)CC3)cc2)cc1.

What is the InChIKey of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide?

The InChIKey is LSCNLAJXIWGKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N6O3/c1-24-5-12-30(13-6-24)42-33(23-32(40-42)36(2,3)4)39-34(43)37-28-9-7-25(8-10-28)21-26-15-18-41(19-16-26)35(44)38-29-11-14-31-27(22-29)17-20-45-31/h5-14,22-23,26H,15-21H2,1-4H3,(H,38,44)(H2,37,39,43).

What are the key properties of 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide?

4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide has a molecular weight of 606.77 g/mol, XLogP of 7.54, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]carbamoylamino]phenyl]methyl]-N-(2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 91358463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).