1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

C31H36F3N3O — CID 42704267

About 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42704267) has the molecular formula C31H36F3N3O and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 42704267
• Molecular Formula: C31H36F3N3O
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)(C)c1ccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C31H36F3N3O/c1-30(2,3)25-14-12-24(13-15-25)22-37(29(38)35-27-11-7-10-26(20-27)31(32,33)34)28-16-18-36(19-17-28)21-23-8-5-4-6-9-23/h4-15,20,28H,16-19,21-22H2,1-3H3,(H,35,38)
• InChIKey: QTAQVBVAUAHQLP-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42704267) is 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(C)(C)c1ccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(Cc3ccccc3)CC2)cc1.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is QTAQVBVAUAHQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O/c1-30(2,3)25-14-12-24(13-15-25)22-37(29(38)35-27-11-7-10-26(20-27)31(32,33)34)28-16-18-36(19-17-28)21-23-8-5-4-6-9-23/h4-15,20,28H,16-19,21-22H2,1-3H3,(H,35,38).

What are the key properties of 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 523.64 g/mol, XLogP of 7.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42704267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).