3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one

C25H15ClF8N2O2S — CID 143195257

About 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one

3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one (PubChem CID 143195257) has the molecular formula C25H15ClF8N2O2S and a molecular weight of 594.91 g/mol. Its IUPAC name is 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one
• PubChem CID: 143195257
• Molecular Formula: C25H15ClF8N2O2S
• Molecular Weight: 594.91 g/mol
• Exact Mass: 594.04
• IUPAC Name: 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one
• SMILES: Nc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(OCC(F)(F)F)c(Cl)c3)s2)n(Cc2ccc(F)cc2F)c1=O
• InChI: InChI=1S/C25H15ClF8N2O2S/c26-16-7-12(2-4-19(16)38-11-24(29,30)31)20-5-6-21(39-20)18-9-15(25(32,33)34)22(35)23(37)36(18)10-13-1-3-14(27)8-17(13)28/h1-9H,10-11,35H2
• InChIKey: XWEHQPZZDZPWGA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 57.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.91
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one (CID 143195257) is 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one is Nc1c(C(F)(F)F)cc(-c2ccc(-c3ccc(OCC(F)(F)F)c(Cl)c3)s2)n(Cc2ccc(F)cc2F)c1=O.

What is the InChIKey of 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one?

The InChIKey is XWEHQPZZDZPWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF8N2O2S/c26-16-7-12(2-4-19(16)38-11-24(29,30)31)20-5-6-21(39-20)18-9-15(25(32,33)34)22(35)23(37)36(18)10-13-1-3-14(27)8-17(13)28/h1-9H,10-11,35H2.

What are the key properties of 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one?

3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one has a molecular weight of 594.91 g/mol, XLogP of 7.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-[5-[3-chloro-4-(2,2,2-trifluoroethoxy)phenyl]thiophen-2-yl]-1-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 143195257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).