1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea

C26H29F8N3O3 — CID 118311332

About 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea

1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea (PubChem CID 118311332) has the molecular formula C26H29F8N3O3 and a molecular weight of 583.52 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea
• PubChem CID: 118311332
• Molecular Formula: C26H29F8N3O3
• Molecular Weight: 583.52 g/mol
• Exact Mass: 583.21
• IUPAC Name: 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea
• SMILES: O=C(NCC(O)CF)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F
• InChI: InChI=1S/C26H29F8N3O3/c27-13-20(38)14-35-23(39)36-22-6-3-18(12-21(22)28)11-16-7-9-37(10-8-16)15-17-1-4-19(5-2-17)24(40,25(29,30)31)26(32,33)34/h1-6,12,16,20,38,40H,7-11,13-15H2,(H2,35,36,39)
• InChIKey: SBZOUSXRWXFHIG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 84.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea?

The IUPAC name of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea (CID 118311332) is 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea.

What is the SMILES notation for 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea?

The canonical SMILES for 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea is O=C(NCC(O)CF)Nc1ccc(CC2CCN(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)CC2)cc1F.

What is the InChIKey of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea?

The InChIKey is SBZOUSXRWXFHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F8N3O3/c27-13-20(38)14-35-23(39)36-22-6-3-18(12-21(22)28)11-16-7-9-37(10-8-16)15-17-1-4-19(5-2-17)24(40,25(29,30)31)26(32,33)34/h1-6,12,16,20,38,40H,7-11,13-15H2,(H2,35,36,39).

What are the key properties of 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea?

1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea has a molecular weight of 583.52 g/mol, XLogP of 5.04, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea is sourced from PubChem (CID 118311332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).