3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide

C28H19BrF10N2O2 — CID 155683185

About 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide

3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (PubChem CID 155683185) has the molecular formula C28H19BrF10N2O2 and a molecular weight of 685.36 g/mol. Its IUPAC name is 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 155683185
• Molecular Formula: C28H19BrF10N2O2
• Molecular Weight: 685.36 g/mol
• Exact Mass: 684.05
• IUPAC Name: 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
• SMILES: O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(CC2CC2)C(=O)c2ccccc2)c1
• InChI: InChI=1S/C28H19BrF10N2O2/c29-21-13-18(25(30,27(34,35)36)28(37,38)39)12-20(26(31,32)33)22(21)40-23(42)17-7-4-8-19(11-17)41(14-15-9-10-15)24(43)16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2,(H,40,42)
• InChIKey: AOQMBJPKWJCHLK-UHFFFAOYSA-N
• XLogP: 9.07
• 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	685.36
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide (CID 155683185) is 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is O=C(Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1C(F)(F)F)c1cccc(N(CC2CC2)C(=O)c2ccccc2)c1.

What is the InChIKey of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

The InChIKey is AOQMBJPKWJCHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrF10N2O2/c29-21-13-18(25(30,27(34,35)36)28(37,38)39)12-20(26(31,32)33)22(21)40-23(42)17-7-4-8-19(11-17)41(14-15-9-10-15)24(43)16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2,(H,40,42).

What are the key properties of 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide?

3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide has a molecular weight of 685.36 g/mol, XLogP of 9.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzoyl(cyclopropylmethyl)amino]-N-[2-bromo-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-6-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155683185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).