1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

C31H35F3N6O — CID 45273802

About 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 45273802) has the molecular formula C31H35F3N6O and a molecular weight of 564.66 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
• PubChem CID: 45273802
• Molecular Formula: C31H35F3N6O
• Molecular Weight: 564.66 g/mol
• Exact Mass: 564.28
• IUPAC Name: 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
• SMILES: Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1
• InChI: InChI=1S/C31H35F3N6O/c1-22-18-23(2)40(37-22)21-29(25-6-4-3-5-7-25)36-30(41)35-27-13-15-38(16-14-27)19-24-12-17-39(20-24)28-10-8-26(9-11-28)31(32,33)34/h3-12,17-18,20,27,29H,13-16,19,21H2,1-2H3,(H2,35,36,41)
• InChIKey: LCXRMOKMNODMLL-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 67.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.66
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?

The IUPAC name of 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 45273802) is 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?

The canonical SMILES for 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is Cc1cc(C)n(CC(NC(=O)NC2CCN(Cc3ccn(-c4ccc(C(F)(F)F)cc4)c3)CC2)c2ccccc2)n1.

What is the InChIKey of 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?

The InChIKey is LCXRMOKMNODMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N6O/c1-22-18-23(2)40(37-22)21-29(25-6-4-3-5-7-25)36-30(41)35-27-13-15-38(16-14-27)19-24-12-17-39(20-24)28-10-8-26(9-11-28)31(32,33)34/h3-12,17-18,20,27,29H,13-16,19,21H2,1-2H3,(H2,35,36,41).

What are the key properties of 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?

1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 564.66 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,5-dimethylpyrazol-1-yl)-1-phenylethyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 45273802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).