1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea

C26H34FN3O — CID 10180662

About 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea

1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea (PubChem CID 10180662) has the molecular formula C26H34FN3O and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea
• PubChem CID: 10180662
• Molecular Formula: C26H34FN3O
• Molecular Weight: 423.58 g/mol
• Exact Mass: 423.27
• IUPAC Name: 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea
• SMILES: CC(C)c1cccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)c1
• InChI: InChI=1S/C26H34FN3O/c1-19(2)21-6-3-7-23(17-21)28-25(31)29-26(13-5-14-26)18-30-15-4-8-24(30)16-20-9-11-22(27)12-10-20/h3,6-7,9-12,17,19,24H,4-5,8,13-16,18H2,1-2H3,(H2,28,29,31)
• InChIKey: MSDGRURQKSGUOU-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.58
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?

The IUPAC name of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea (CID 10180662) is 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea.

What is the SMILES notation for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?

The canonical SMILES for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea is CC(C)c1cccc(NC(=O)NC2(CN3CCCC3Cc3ccc(F)cc3)CCC2)c1.

What is the InChIKey of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?

The InChIKey is MSDGRURQKSGUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O/c1-19(2)21-6-3-7-23(17-21)28-25(31)29-26(13-5-14-26)18-30-15-4-8-24(30)16-20-9-11-22(27)12-10-20/h3,6-7,9-12,17,19,24H,4-5,8,13-16,18H2,1-2H3,(H2,28,29,31).

What are the key properties of 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea?

1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea has a molecular weight of 423.58 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[2-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methyl]cyclobutyl]-3-(3-propan-2-ylphenyl)urea is sourced from PubChem (CID 10180662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).