1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

C36H37F6N5O2 — CID 87588455

About 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea

1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (PubChem CID 87588455) has the molecular formula C36H37F6N5O2 and a molecular weight of 685.71 g/mol. Its IUPAC name is 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• PubChem CID: 87588455
• Molecular Formula: C36H37F6N5O2
• Molecular Weight: 685.71 g/mol
• Exact Mass: 685.29
• IUPAC Name: 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea
• SMILES: Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1
• InChI: InChI=1S/C36H37F6N5O2/c1-21-9-11-26(12-10-21)47-30(20-29(46-47)34(2,3)4)45-33(49)44-28-8-6-5-7-27(28)31(22-13-15-43-16-14-22)32(48)23-17-24(35(37,38)39)19-25(18-23)36(40,41)42/h5-12,17-20,22,31,43H,13-16H2,1-4H3,(H2,44,45,49)
• InChIKey: URJGTTJERGWNAA-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 88.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.71
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea (CID 87588455) is 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccccc2C(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCNCC2)cc1.

What is the InChIKey of 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

The InChIKey is URJGTTJERGWNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F6N5O2/c1-21-9-11-26(12-10-21)47-30(20-29(46-47)34(2,3)4)45-33(49)44-28-8-6-5-7-27(28)31(22-13-15-43-16-14-22)32(48)23-17-24(35(37,38)39)19-25(18-23)36(40,41)42/h5-12,17-20,22,31,43H,13-16H2,1-4H3,(H2,44,45,49).

What are the key properties of 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea?

1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea has a molecular weight of 685.71 g/mol, XLogP of 9.13, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-oxo-1-piperidin-4-ylethyl]phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 87588455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).