1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide

C32H23F5N4O4 — CID 90446991

About 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide

1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide (PubChem CID 90446991) has the molecular formula C32H23F5N4O4 and a molecular weight of 622.55 g/mol. Its IUPAC name is 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 90446991
• Molecular Formula: C32H23F5N4O4
• Molecular Weight: 622.55 g/mol
• Exact Mass: 622.16
• IUPAC Name: 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide
• SMILES: Cc1nc(-c2cc(-c3cccc(C4(C(N)=O)CC4)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1
• InChI: InChI=1S/C32H23F5N4O4/c1-16-39-26(31(33,34)35)15-41(16)23-8-6-19(18-4-3-5-21(12-18)30(10-11-30)29(38)42)13-22(23)27-28(43-17(2)40-27)20-7-9-24-25(14-20)45-32(36,37)44-24/h3-9,12-15H,10-11H2,1-2H3,(H2,38,42)
• InChIKey: KOUFUUGGIXPTEA-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide (CID 90446991) is 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide is Cc1nc(-c2cc(-c3cccc(C4(C(N)=O)CC4)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)OC(F)(F)O3)o1.

What is the InChIKey of 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide?

The InChIKey is KOUFUUGGIXPTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F5N4O4/c1-16-39-26(31(33,34)35)15-41(16)23-8-6-19(18-4-3-5-21(12-18)30(10-11-30)29(38)42)13-22(23)27-28(43-17(2)40-27)20-7-9-24-25(14-20)45-32(36,37)44-24/h3-9,12-15H,10-11H2,1-2H3,(H2,38,42).

What are the key properties of 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide?

1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide has a molecular weight of 622.55 g/mol, XLogP of 7.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 90446991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).