1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C27H30F3N3O — CID 42762818

About 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42762818) has the molecular formula C27H30F3N3O and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 42762818
• Molecular Formula: C27H30F3N3O
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.23
• IUPAC Name: 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: Cc1cccc(Cn2cccc2CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCCCC2)c1
• InChI: InChI=1S/C27H30F3N3O/c1-20-8-5-9-21(16-20)18-32-15-7-14-25(32)19-33(24-12-3-2-4-13-24)26(34)31-23-11-6-10-22(17-23)27(28,29)30/h5-11,14-17,24H,2-4,12-13,18-19H2,1H3,(H,31,34)
• InChIKey: QFKOVXDUMUGKGB-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 42762818) is 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1cccc(Cn2cccc2CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCCCC2)c1.

What is the InChIKey of 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is QFKOVXDUMUGKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O/c1-20-8-5-9-21(16-20)18-32-15-7-14-25(32)19-33(24-12-3-2-4-13-24)26(34)31-23-11-6-10-22(17-23)27(28,29)30/h5-11,14-17,24H,2-4,12-13,18-19H2,1H3,(H,31,34).

What are the key properties of 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 469.55 g/mol, XLogP of 7.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-1-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42762818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).