1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

C16H20F5N3O3 — CID 170431035

About 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea

1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (PubChem CID 170431035) has the molecular formula C16H20F5N3O3 and a molecular weight of 397.34 g/mol. Its IUPAC name is 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
• PubChem CID: 170431035
• Molecular Formula: C16H20F5N3O3
• Molecular Weight: 397.34 g/mol
• Exact Mass: 397.14
• IUPAC Name: 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea
• SMILES: CC(F)(F)C1(C(O)CNC(=O)NCc2ccnc(OCC(F)(F)F)c2)CC1
• InChI: InChI=1S/C16H20F5N3O3/c1-14(17,18)15(3-4-15)11(25)8-24-13(26)23-7-10-2-5-22-12(6-10)27-9-16(19,20)21/h2,5-6,11,25H,3-4,7-9H2,1H3,(H2,23,24,26)
• InChIKey: AZIWXAPECQDZCH-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 83.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.34
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?

The IUPAC name of 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea (CID 170431035) is 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea.

What is the SMILES notation for 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?

The canonical SMILES for 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is CC(F)(F)C1(C(O)CNC(=O)NCc2ccnc(OCC(F)(F)F)c2)CC1.

What is the InChIKey of 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?

The InChIKey is AZIWXAPECQDZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N3O3/c1-14(17,18)15(3-4-15)11(25)8-24-13(26)23-7-10-2-5-22-12(6-10)27-9-16(19,20)21/h2,5-6,11,25H,3-4,7-9H2,1H3,(H2,23,24,26).

What are the key properties of 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea?

1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea has a molecular weight of 397.34 g/mol, XLogP of 2.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(1,1-difluoroethyl)cyclopropyl]-2-hydroxyethyl]-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]urea is sourced from PubChem (CID 170431035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).