2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide

C27H18F12N2O2 — CID 163687487

About 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide

2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 163687487) has the molecular formula C27H18F12N2O2 and a molecular weight of 630.43 g/mol. Its IUPAC name is 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 163687487
• Molecular Formula: C27H18F12N2O2
• Molecular Weight: 630.43 g/mol
• Exact Mass: 630.12
• IUPAC Name: 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1cc(C(F)(C(F)C(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(F)cc2)c1F
• InChI: InChI=1S/C27H18F12N2O2/c1-12-10-14(25(33,27(37,38)39)21(30)22(31)32)11-17(26(34,35)36)20(12)40-23(42)16-4-3-5-18(19(16)29)41(2)24(43)13-6-8-15(28)9-7-13/h3-11,21-22H,1-2H3,(H,40,42)
• InChIKey: JQCGCLIIDVJLSZ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.43
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide (CID 163687487) is 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide is Cc1cc(C(F)(C(F)C(F)F)C(F)(F)F)cc(C(F)(F)F)c1NC(=O)c1cccc(N(C)C(=O)c2ccc(F)cc2)c1F.

What is the InChIKey of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?

The InChIKey is JQCGCLIIDVJLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F12N2O2/c1-12-10-14(25(33,27(37,38)39)21(30)22(31)32)11-17(26(34,35)36)20(12)40-23(42)16-4-3-5-18(19(16)29)41(2)24(43)13-6-8-15(28)9-7-13/h3-11,21-22H,1-2H3,(H,40,42).

What are the key properties of 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide?

2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide has a molecular weight of 630.43 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-3-[(4-fluorobenzoyl)-methylamino]-N-[4-(1,1,1,2,3,4,4-heptafluorobutan-2-yl)-2-methyl-6-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 163687487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).