N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C25H12BrF14N3O3 — CID 138497234

About N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138497234) has the molecular formula C25H12BrF14N3O3 and a molecular weight of 748.26 g/mol. Its IUPAC name is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138497234
• Molecular Formula: C25H12BrF14N3O3
• Molecular Weight: 748.26 g/mol
• Exact Mass: 746.98
• IUPAC Name: N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: CN(C(=O)c1ccc(C(F)(F)F)nc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)(F)F)c1F
• InChI: InChI=1S/C25H12BrF14N3O3/c1-43(20(45)10-5-6-16(41-9-10)22(29,30)31)14-4-2-3-12(17(14)27)19(44)42-18-13(26)7-11(8-15(18)46-25(38,39)40)21(28,23(32,33)34)24(35,36)37/h2-9H,1H3,(H,42,44)
• InChIKey: JCHKIUMURFZNGC-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.26
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 138497234) is N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CN(C(=O)c1ccc(C(F)(F)F)nc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)(F)F)c1F.

What is the InChIKey of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is JCHKIUMURFZNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H12BrF14N3O3/c1-43(20(45)10-5-6-16(41-9-10)22(29,30)31)14-4-2-3-12(17(14)27)19(44)42-18-13(26)7-11(8-15(18)46-25(38,39)40)21(28,23(32,33)34)24(35,36)37/h2-9H,1H3,(H,42,44).

What are the key properties of N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?

N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 748.26 g/mol, XLogP of 8.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethoxy)phenyl]carbamoyl]-2-fluorophenyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138497234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).