1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

C26H31F4N3O3 — CID 126711434

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (PubChem CID 126711434) has the molecular formula C26H31F4N3O3 and a molecular weight of 509.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
• PubChem CID: 126711434
• Molecular Formula: C26H31F4N3O3
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.23
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea
• SMILES: CCCC(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
• InChI: InChI=1S/C26H31F4N3O3/c1-3-4-17(2)32-11-9-20(10-12-32)33(15-18-5-8-23-24(13-18)36-16-35-23)25(34)31-19-6-7-22(27)21(14-19)26(28,29)30/h5-8,13-14,17,20H,3-4,9-12,15-16H2,1-2H3,(H,31,34)
• InChIKey: BYGMWSFJJZNRAP-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (CID 126711434) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is CCCC(C)N1CCC(N(Cc2ccc3c(c2)OCO3)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

The InChIKey is BYGMWSFJJZNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4N3O3/c1-3-4-17(2)32-11-9-20(10-12-32)33(15-18-5-8-23-24(13-18)36-16-35-23)25(34)31-19-6-7-22(27)21(14-19)26(28,29)30/h5-8,13-14,17,20H,3-4,9-12,15-16H2,1-2H3,(H,31,34).

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea?

1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea has a molecular weight of 509.54 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea is sourced from PubChem (CID 126711434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).