1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

C24H21F4N3O3 — CID 90350431

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (PubChem CID 90350431) has the molecular formula C24H21F4N3O3 and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• PubChem CID: 90350431
• Molecular Formula: C24H21F4N3O3
• Molecular Weight: 475.44 g/mol
• Exact Mass: 475.15
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea
• SMILES: O=C(NCCc1ccc2c(c1)OCO2)N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C24H21F4N3O3/c25-13-16-3-6-17(7-4-16)21(22-18(24(26,27)28)2-1-10-29-22)31-23(32)30-11-9-15-5-8-19-20(12-15)34-14-33-19/h1-8,10,12,21H,9,11,13-14H2,(H2,30,31,32)/t21-/m0/s1
• InChIKey: RVOZJDJMOXFBIJ-NRFANRHFSA-N
• XLogP: 4.93
• TPSA: 72.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.44
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea (CID 90350431) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is O=C(NCCc1ccc2c(c1)OCO2)N[C@@H](c1ccc(CF)cc1)c1ncccc1C(F)(F)F.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

The InChIKey is RVOZJDJMOXFBIJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H21F4N3O3/c25-13-16-3-6-17(7-4-16)21(22-18(24(26,27)28)2-1-10-29-22)31-23(32)30-11-9-15-5-8-19-20(12-15)34-14-33-19/h1-8,10,12,21H,9,11,13-14H2,(H2,30,31,32)/t21-/m0/s1.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea has a molecular weight of 475.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(S)-[4-(fluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]urea is sourced from PubChem (CID 90350431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).