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

C34H37F3N6O2 — CID 68824788

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea (PubChem CID 68824788) has the molecular formula C34H37F3N6O2 and a molecular weight of 618.70 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-(trifluoromethyl)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-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
• PubChem CID: 68824788
• Molecular Formula: C34H37F3N6O2
• Molecular Weight: 618.70 g/mol
• Exact Mass: 618.29
• IUPAC Name: 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3cnccc3C(F)(F)F)CC2)cc1
• InChI: InChI=1S/C34H37F3N6O2/c1-22-9-11-25(12-10-22)43-30(20-29(41-43)33(2,3)4)40-32(45)39-28-8-6-5-7-24(28)19-23-14-17-42(18-15-23)31(44)26-21-38-16-13-27(26)34(35,36)37/h5-13,16,20-21,23H,14-15,17-19H2,1-4H3,(H2,39,40,45)
• InChIKey: CMOYAQSBBVXYLR-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.70
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-(trifluoromethyl)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-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea (CID 68824788) is 1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-(trifluoromethyl)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-[4-(trifluoromethyl)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-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2CC2CCN(C(=O)c3cnccc3C(F)(F)F)CC2)cc1.

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

The InChIKey is CMOYAQSBBVXYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2/c1-22-9-11-25(12-10-22)43-30(20-29(41-43)33(2,3)4)40-32(45)39-28-8-6-5-7-24(28)19-23-14-17-42(18-15-23)31(44)26-21-38-16-13-27(26)34(35,36)37/h5-13,16,20-21,23H,14-15,17-19H2,1-4H3,(H2,39,40,45).

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

1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[2-[[1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea has a molecular weight of 618.70 g/mol, XLogP of 7.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-4-yl]methyl]phenyl]urea is sourced from PubChem (CID 68824788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).