1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C24H31F6N3OS — CID 126711264

About 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711264) has the molecular formula C24H31F6N3OS and a molecular weight of 523.59 g/mol. Its IUPAC name is 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
• PubChem CID: 126711264
• Molecular Formula: C24H31F6N3OS
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.21
• IUPAC Name: 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
• SMILES: CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(S(F)(F)(F)(F)F)c2)CC1
• InChI: InChI=1S/C24H31F6N3OS/c1-3-7-18(2)32-12-10-22(11-13-32)33(17-19-8-5-4-6-9-19)24(34)31-21-14-20(25)15-23(16-21)35(26,27,28,29)30/h4-6,8-9,14-16,18,22H,3,7,10-13,17H2,1-2H3,(H,31,34)
• InChIKey: KCFFKUBUFJQMKS-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The IUPAC name of 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711264) is 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

What is the SMILES notation for 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The canonical SMILES for 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(S(F)(F)(F)(F)F)c2)CC1.

What is the InChIKey of 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The InChIKey is KCFFKUBUFJQMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F6N3OS/c1-3-7-18(2)32-12-10-22(11-13-32)33(17-19-8-5-4-6-9-19)24(34)31-21-14-20(25)15-23(16-21)35(26,27,28,29)30/h4-6,8-9,14-16,18,22H,3,7,10-13,17H2,1-2H3,(H,31,34).

What are the key properties of 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 523.59 g/mol, XLogP of 8.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-[3-fluoro-5-(pentafluoro-λ6-sulfanyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).