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

C25H20ClF6N3O3 — CID 170716561

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

3-[(3-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (PubChem CID 170716561) has the molecular formula C25H20ClF6N3O3 and a molecular weight of 559.89 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)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-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide
• PubChem CID: 170716561
• Molecular Formula: C25H20ClF6N3O3
• Molecular Weight: 559.89 g/mol
• Exact Mass: 559.11
• IUPAC Name: 3-[(3-chlorophenyl)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(OCc2cccc(Cl)c2)C1
• InChI: InChI=1S/C25H20ClF6N3O3/c26-15-3-1-2-12(6-15)11-38-16-7-14(8-16)24(37)33-10-13-4-5-17(25(30,31)32)20(21(13)27)23-34-18(22(28)29)9-19(36)35-23/h1-6,9,14,16,22H,7-8,10-11H2,(H,33,37)(H,34,35,36)
• InChIKey: PSIUKQPSHVFJCP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 84.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.89
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)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-chlorophenyl)methoxy]-N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]cyclobutane-1-carboxamide (CID 170716561) is 3-[(3-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(OCc2cccc(Cl)c2)C1.

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

The InChIKey is PSIUKQPSHVFJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF6N3O3/c26-15-3-1-2-12(6-15)11-38-16-7-14(8-16)24(37)33-10-13-4-5-17(25(30,31)32)20(21(13)27)23-34-18(22(28)29)9-19(36)35-23/h1-6,9,14,16,22H,7-8,10-11H2,(H,33,37)(H,34,35,36).

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

3-[(3-chlorophenyl)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 559.89 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)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 170716561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).