3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide

C25H21F6N3O3 — CID 170716688

About 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide

3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (PubChem CID 170716688) has the molecular formula C25H21F6N3O3 and a molecular weight of 525.45 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
• PubChem CID: 170716688
• Molecular Formula: C25H21F6N3O3
• Molecular Weight: 525.45 g/mol
• Exact Mass: 525.15
• IUPAC Name: 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
• SMILES: Cc1cc(=O)[nH]c(-c2c(C(F)(F)F)ccc(CNC(=O)C3CC(OCc4ccc(F)cc4F)C3)c2F)n1
• InChI: InChI=1S/C25H21F6N3O3/c1-12-6-20(35)34-23(33-12)21-18(25(29,30)31)5-3-13(22(21)28)10-32-24(36)15-7-17(8-15)37-11-14-2-4-16(26)9-19(14)27/h2-6,9,15,17H,7-8,10-11H2,1H3,(H,32,36)(H,33,34,35)
• InChIKey: VVEOXJZWXKRFHD-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (CID 170716688) is 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide is Cc1cc(=O)[nH]c(-c2c(C(F)(F)F)ccc(CNC(=O)C3CC(OCc4ccc(F)cc4F)C3)c2F)n1.

What is the InChIKey of 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

The InChIKey is VVEOXJZWXKRFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N3O3/c1-12-6-20(35)34-23(33-12)21-18(25(29,30)31)5-3-13(22(21)28)10-32-24(36)15-7-17(8-15)37-11-14-2-4-16(26)9-19(14)27/h2-6,9,15,17H,7-8,10-11H2,1H3,(H,32,36)(H,33,34,35).

What are the key properties of 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 525.45 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-difluorophenyl)methoxy]-N-[[2-fluoro-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170716688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).