5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole

C30H27F3N4O3S — CID 123138144

About 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole

5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole (PubChem CID 123138144) has the molecular formula C30H27F3N4O3S and a molecular weight of 580.63 g/mol. Its IUPAC name is 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole
• PubChem CID: 123138144
• Molecular Formula: C30H27F3N4O3S
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.18
• IUPAC Name: 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole
• SMILES: Cc1nc(C2=C(n3cc(C(F)(F)F)nc3C)CCC(c3cccc(S(C)(=O)=O)c3)=C2)c(-c2cccnc2C2CC2)o1
• InChI: InChI=1S/C30H27F3N4O3S/c1-17-35-26(30(31,32)33)16-37(17)25-12-11-21(20-6-4-7-22(14-20)41(3,38)39)15-24(25)28-29(40-18(2)36-28)23-8-5-13-34-27(23)19-9-10-19/h4-8,13-16,19H,9-12H2,1-3H3
• InChIKey: NBOGHBCIMILYAR-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 90.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole?

The IUPAC name of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole (CID 123138144) is 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole.

What is the SMILES notation for 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole?

The canonical SMILES for 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole is Cc1nc(C2=C(n3cc(C(F)(F)F)nc3C)CCC(c3cccc(S(C)(=O)=O)c3)=C2)c(-c2cccnc2C2CC2)o1.

What is the InChIKey of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole?

The InChIKey is NBOGHBCIMILYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O3S/c1-17-35-26(30(31,32)33)16-37(17)25-12-11-21(20-6-4-7-22(14-20)41(3,38)39)15-24(25)28-29(40-18(2)36-28)23-8-5-13-34-27(23)19-9-10-19/h4-8,13-16,19H,9-12H2,1-3H3.

What are the key properties of 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole?

5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole has a molecular weight of 580.63 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-cyclopropyl-3-pyridinyl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]cyclohexa-1,5-dien-1-yl]-1,3-oxazole is sourced from PubChem (CID 123138144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).