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

C25H19ClF7N3O3 — CID 170716583

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

3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (PubChem CID 170716583) has the molecular formula C25H19ClF7N3O3 and a molecular weight of 577.88 g/mol. Its IUPAC name is 3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
• PubChem CID: 170716583
• Molecular Formula: C25H19ClF7N3O3
• Molecular Weight: 577.88 g/mol
• Exact Mass: 577.10
• IUPAC Name: 3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
• SMILES: O=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)F)cc(=O)[nH]2)c1F)C1CC(OCc2cc(F)cc(Cl)c2)C1
• InChI: InChI=1S/C25H19ClF7N3O3/c26-14-3-11(4-15(27)7-14)10-39-16-5-13(6-16)24(38)34-9-12-1-2-17(25(31,32)33)20(21(12)28)23-35-18(22(29)30)8-19(37)36-23/h1-4,7-8,13,16,22H,5-6,9-10H2,(H,34,38)(H,35,36,37)
• InChIKey: ABYLGLQDPGMUEO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.88
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (CID 170716583) is 3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide.

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

The canonical SMILES for 3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)F)cc(=O)[nH]2)c1F)C1CC(OCc2cc(F)cc(Cl)c2)C1.

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

The InChIKey is ABYLGLQDPGMUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF7N3O3/c26-14-3-11(4-15(27)7-14)10-39-16-5-13(6-16)24(38)34-9-12-1-2-17(25(31,32)33)20(21(12)28)23-35-18(22(29)30)8-19(37)36-23/h1-4,7-8,13,16,22H,5-6,9-10H2,(H,34,38)(H,35,36,37).

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

3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide has a molecular weight of 577.88 g/mol, XLogP of 5.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chloro-5-fluorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170716583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).