3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide

C25H21ClF5N3O3 — CID 170716654

About 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide

3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (PubChem CID 170716654) has the molecular formula C25H21ClF5N3O3 and a molecular weight of 541.90 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
• PubChem CID: 170716654
• Molecular Formula: C25H21ClF5N3O3
• Molecular Weight: 541.90 g/mol
• Exact Mass: 541.12
• IUPAC Name: 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
• SMILES: Cc1nc(-c2c(C(F)(F)F)ccc(CNC(=O)C3CC(OCc4ccccc4Cl)C3)c2F)[nH]c(=O)c1F
• InChI: InChI=1S/C25H21ClF5N3O3/c1-12-20(27)24(36)34-22(33-12)19-17(25(29,30)31)7-6-13(21(19)28)10-32-23(35)15-8-16(9-15)37-11-14-4-2-3-5-18(14)26/h2-7,15-16H,8-11H2,1H3,(H,32,35)(H,33,34,36)
• InChIKey: SRESMIREZNJLHC-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.90
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (CID 170716654) is 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide is Cc1nc(-c2c(C(F)(F)F)ccc(CNC(=O)C3CC(OCc4ccccc4Cl)C3)c2F)[nH]c(=O)c1F.

What is the InChIKey of 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

The InChIKey is SRESMIREZNJLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF5N3O3/c1-12-20(27)24(36)34-22(33-12)19-17(25(29,30)31)7-6-13(21(19)28)10-32-23(35)15-8-16(9-15)37-11-14-4-2-3-5-18(14)26/h2-7,15-16H,8-11H2,1H3,(H,32,35)(H,33,34,36).

What are the key properties of 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide?

3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 541.90 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chlorophenyl)methoxy]-N-[[2-fluoro-3-(5-fluoro-4-methyl-6-oxo-1H-pyrimidin-2-yl)-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170716654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).