1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C24H25F4N3O — CID 5014886

About 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 5014886) has the molecular formula C24H25F4N3O and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 5014886
• Molecular Formula: C24H25F4N3O
• Molecular Weight: 447.48 g/mol
• Exact Mass: 447.19
• IUPAC Name: 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C24H25F4N3O/c1-2-3-12-31(23(32)29-21-10-5-8-19(15-21)24(26,27)28)17-22-11-6-13-30(22)16-18-7-4-9-20(25)14-18/h4-11,13-15H,2-3,12,16-17H2,1H3,(H,29,32)
• InChIKey: NGOKOUZDTRCFDG-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.48
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 5014886) is 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is CCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is NGOKOUZDTRCFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4N3O/c1-2-3-12-31(23(32)29-21-10-5-8-19(15-21)24(26,27)28)17-22-11-6-13-30(22)16-18-7-4-9-20(25)14-18/h4-11,13-15H,2-3,12,16-17H2,1H3,(H,29,32).

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

1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.48 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 5014886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).