1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea

C35H39F3N6O3 — CID 68824000

About 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824000) has the molecular formula C35H39F3N6O3 and a molecular weight of 648.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68824000
• Molecular Formula: C35H39F3N6O3
• Molecular Weight: 648.73 g/mol
• Exact Mass: 648.30
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3ccc(OCC(F)(F)F)nc3)CC2)cc1
• InChI: InChI=1S/C35H39F3N6O3/c1-23-9-12-27(13-10-23)44-30(20-29(42-44)34(2,3)4)41-33(46)40-28-8-6-5-7-25(28)19-24-15-17-43(18-16-24)32(45)26-11-14-31(39-21-26)47-22-35(36,37)38/h5-14,20-21,24H,15-19,22H2,1-4H3,(H2,40,41,46)
• InChIKey: XDMUMFLMSJBLMA-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 101.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.73
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea (CID 68824000) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3ccc(OCC(F)(F)F)nc3)CC2)cc1.

What is the InChIKey of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

The InChIKey is XDMUMFLMSJBLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O3/c1-23-9-12-27(13-10-23)44-30(20-29(42-44)34(2,3)4)41-33(46)40-28-8-6-5-7-25(28)19-24-15-17-43(18-16-24)32(45)26-11-14-31(39-21-26)47-22-35(36,37)38/h5-14,20-21,24H,15-19,22H2,1-4H3,(H2,40,41,46).

What are the key properties of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea?

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 648.73 g/mol, XLogP of 7.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[6-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).