N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide

C28H20ClF10NO3 — CID 149476601

About N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide

N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide (PubChem CID 149476601) has the molecular formula C28H20ClF10NO3 and a molecular weight of 643.91 g/mol. Its IUPAC name is N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide
• PubChem CID: 149476601
• Molecular Formula: C28H20ClF10NO3
• Molecular Weight: 643.91 g/mol
• Exact Mass: 643.10
• IUPAC Name: N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide
• SMILES: CCN(C(=O)c1ccccc1C)c1cccc(C(=O)Cc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F
• InChI: InChI=1S/C28H20ClF10NO3/c1-3-40(24(42)16-8-5-4-7-14(16)2)20-10-6-9-17(23(20)30)21(41)13-18-19(29)11-15(12-22(18)43-25(31)32)26(33,27(34,35)36)28(37,38)39/h4-12,25H,3,13H2,1-2H3
• InChIKey: ZCKLNUOKTZIXRW-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.91
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide?

The IUPAC name of N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide (CID 149476601) is N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide.

What is the SMILES notation for N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide?

The canonical SMILES for N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide is CCN(C(=O)c1ccccc1C)c1cccc(C(=O)Cc2c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2OC(F)F)c1F.

What is the InChIKey of N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide?

The InChIKey is ZCKLNUOKTZIXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF10NO3/c1-3-40(24(42)16-8-5-4-7-14(16)2)20-10-6-9-17(23(20)30)21(41)13-18-19(29)11-15(12-22(18)43-25(31)32)26(33,27(34,35)36)28(37,38)39/h4-12,25H,3,13H2,1-2H3.

What are the key properties of N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide?

N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide has a molecular weight of 643.91 g/mol, XLogP of 8.77, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-chloro-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]acetyl]-2-fluorophenyl]-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 149476601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).