1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea

C34H29F3N4O3 — CID 130176929

About 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea

1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 130176929) has the molecular formula C34H29F3N4O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
• PubChem CID: 130176929
• Molecular Formula: C34H29F3N4O3
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.22
• IUPAC Name: 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
• SMILES: O=C(NCc1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1
• InChI: InChI=1S/C34H29F3N4O3/c35-28-9-7-24(8-10-28)30-18-26(23-3-5-25(6-4-23)32(42)41-14-11-34(36,37)12-15-41)16-27-17-29(44-31(27)30)21-40-33(43)39-20-22-2-1-13-38-19-22/h1-10,13,16-19H,11-12,14-15,20-21H2,(H2,39,40,43)
• InChIKey: KRIZKDULUWRHHS-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 87.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea?

The IUPAC name of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea (CID 130176929) is 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea is O=C(NCc1cccnc1)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)c2o1.

What is the InChIKey of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea?

The InChIKey is KRIZKDULUWRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O3/c35-28-9-7-24(8-10-28)30-18-26(23-3-5-25(6-4-23)32(42)41-14-11-34(36,37)12-15-41)16-27-17-29(44-31(27)30)21-40-33(43)39-20-22-2-1-13-38-19-22/h1-10,13,16-19H,11-12,14-15,20-21H2,(H2,39,40,43).

What are the key properties of 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea?

1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 598.63 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 130176929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).