N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide

C28H20BrF9N2O2 — CID 158845288

About N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide (PubChem CID 158845288) has the molecular formula C28H20BrF9N2O2 and a molecular weight of 667.37 g/mol. Its IUPAC name is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
• PubChem CID: 158845288
• Molecular Formula: C28H20BrF9N2O2
• Molecular Weight: 667.37 g/mol
• Exact Mass: 666.06
• IUPAC Name: N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide
• SMILES: Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1NC(=O)c1cccc(N(CC2CC2)C(=O)c2ccc(F)cc2)c1F
• InChI: InChI=1S/C28H20BrF9N2O2/c1-14-11-17(26(32,27(33,34)35)28(36,37)38)12-20(29)23(14)39-24(41)19-3-2-4-21(22(19)31)40(13-15-5-6-15)25(42)16-7-9-18(30)10-8-16/h2-4,7-12,15H,5-6,13H2,1H3,(H,39,41)
• InChIKey: IYTDDSHHSFPURZ-UHFFFAOYSA-N
• XLogP: 8.63
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.37
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?

The IUPAC name of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide (CID 158845288) is N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide.

What is the SMILES notation for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?

The canonical SMILES for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide is Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)cc(Br)c1NC(=O)c1cccc(N(CC2CC2)C(=O)c2ccc(F)cc2)c1F.

What is the InChIKey of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?

The InChIKey is IYTDDSHHSFPURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrF9N2O2/c1-14-11-17(26(32,27(33,34)35)28(36,37)38)12-20(29)23(14)39-24(41)19-3-2-4-21(22(19)31)40(13-15-5-6-15)25(42)16-7-9-18(30)10-8-16/h2-4,7-12,15H,5-6,13H2,1H3,(H,39,41).

What are the key properties of N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide?

N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide has a molecular weight of 667.37 g/mol, XLogP of 8.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-methylphenyl]-3-[cyclopropylmethyl-(4-fluorobenzoyl)amino]-2-fluorobenzamide is sourced from PubChem (CID 158845288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).