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

C25H19F8N3O3 — CID 170716658

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

N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide (PubChem CID 170716658) has the molecular formula C25H19F8N3O3 and a molecular weight of 561.43 g/mol. Its IUPAC name is N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide
• PubChem CID: 170716658
• Molecular Formula: C25H19F8N3O3
• Molecular Weight: 561.43 g/mol
• Exact Mass: 561.13
• IUPAC Name: N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide
• SMILES: O=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)F)cc(=O)[nH]2)c1F)C1CC(OCc2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C25H19F8N3O3/c26-16-4-1-11(5-17(16)27)10-39-14-6-13(7-14)24(38)34-9-12-2-3-15(25(31,32)33)20(21(12)28)23-35-18(22(29)30)8-19(37)36-23/h1-5,8,13-14,22H,6-7,9-10H2,(H,34,38)(H,35,36,37)
• InChIKey: WQFDTPNQLMBQHY-UHFFFAOYSA-N
• XLogP: 5.42
• 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	561.43
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide (CID 170716658) is N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide.

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

The canonical SMILES for N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)c(-c2nc(C(F)F)cc(=O)[nH]2)c1F)C1CC(OCc2ccc(F)c(F)c2)C1.

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

The InChIKey is WQFDTPNQLMBQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F8N3O3/c26-16-4-1-11(5-17(16)27)10-39-14-6-13(7-14)24(38)34-9-12-2-3-15(25(31,32)33)20(21(12)28)23-35-18(22(29)30)8-19(37)36-23/h1-5,8,13-14,22H,6-7,9-10H2,(H,34,38)(H,35,36,37).

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

N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide has a molecular weight of 561.43 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-(difluoromethyl)-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[(3,4-difluorophenyl)methoxy]cyclobutane-1-carboxamide is sourced from PubChem (CID 170716658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).