[4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol

C30H26ClF6N3O5S — CID 123236682

About [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol

[4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol (PubChem CID 123236682) has the molecular formula C30H26ClF6N3O5S and a molecular weight of 690.06 g/mol. Its IUPAC name is [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

• Compound Name: [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol
• PubChem CID: 123236682
• Molecular Formula: C30H26ClF6N3O5S
• Molecular Weight: 690.06 g/mol
• Exact Mass: 689.12
• IUPAC Name: [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol
• SMILES: Cc1nc(C2=C(n3cc(C(F)(F)F)nc3C)CCC(C3=CC(F)=C(CO)C(S(C)(=O)=O)C3)=C2)c(-c2ccc(OC(F)F)c(Cl)c2)o1
• InChI: InChI=1S/C30H26ClF6N3O5S/c1-14-38-26(30(35,36)37)12-40(14)23-6-4-16(18-10-22(32)20(13-41)25(11-18)46(3,42)43)8-19(23)27-28(44-15(2)39-27)17-5-7-24(21(31)9-17)45-29(33)34/h5,7-10,12,25,29,41H,4,6,11,13H2,1-3H3
• InChIKey: IUSYSNPXTBCBEM-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 107.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.06
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?

The IUPAC name of [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol (CID 123236682) is [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol.

What is the SMILES notation for [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?

The canonical SMILES for [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol is Cc1nc(C2=C(n3cc(C(F)(F)F)nc3C)CCC(C3=CC(F)=C(CO)C(S(C)(=O)=O)C3)=C2)c(-c2ccc(OC(F)F)c(Cl)c2)o1.

What is the InChIKey of [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?

The InChIKey is IUSYSNPXTBCBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF6N3O5S/c1-14-38-26(30(35,36)37)12-40(14)23-6-4-16(18-10-22(32)20(13-41)25(11-18)46(3,42)43)8-19(23)27-28(44-15(2)39-27)17-5-7-24(21(31)9-17)45-29(33)34/h5,7-10,12,25,29,41H,4,6,11,13H2,1-3H3.

What are the key properties of [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol?

[4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol has a molecular weight of 690.06 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-[3-chloro-4-(difluoromethoxy)phenyl]-2-methyl-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,3-dien-1-yl]-2-fluoro-6-methylsulfonylcyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 123236682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).