1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

C25H27ClF3N3O — CID 4263807

About 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 4263807) has the molecular formula C25H27ClF3N3O and a molecular weight of 477.96 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 4263807
• Molecular Formula: C25H27ClF3N3O
• Molecular Weight: 477.96 g/mol
• Exact Mass: 477.18
• IUPAC Name: 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H27ClF3N3O/c1-17(2)18(3)32(24(33)30-22-10-5-8-20(14-22)25(27,28)29)16-23-11-6-12-31(23)15-19-7-4-9-21(26)13-19/h4-14,17-18H,15-16H2,1-3H3,(H,30,33)
• InChIKey: PLWMGDXTQXHQHM-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 37.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.96
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 4263807) is 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is CC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is PLWMGDXTQXHQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O/c1-17(2)18(3)32(24(33)30-22-10-5-8-20(14-22)25(27,28)29)16-23-11-6-12-31(23)15-19-7-4-9-21(26)13-19/h4-14,17-18H,15-16H2,1-3H3,(H,30,33).

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

1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 477.96 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4263807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).