[5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone

C25H23F3N2O4S — CID 166131559

About [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone

[5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 166131559) has the molecular formula C25H23F3N2O4S and a molecular weight of 504.53 g/mol. Its IUPAC name is [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone
• PubChem CID: 166131559
• Molecular Formula: C25H23F3N2O4S
• Molecular Weight: 504.53 g/mol
• Exact Mass: 504.13
• IUPAC Name: [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone
• SMILES: C[C@H](C1C[C@@H]1c1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ncco3)cc2C1)C(F)(F)F
• InChI: InChI=1S/C25H23F3N2O4S/c1-14(25(26,27)28)20-11-21(20)19-6-5-18(35(2,32)33)10-22(19)24(31)30-12-16-4-3-15(9-17(16)13-30)23-29-7-8-34-23/h3-10,14,20-21H,11-13H2,1-2H3/t14-,20?,21-/m1/s1
• InChIKey: HMYHEMBKXUKMMS-OHCIYVHYSA-N
• XLogP: 5.20
• TPSA: 80.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.53
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone?

The IUPAC name of [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone (CID 166131559) is [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone.

What is the SMILES notation for [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone?

The canonical SMILES for [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone is C[C@H](C1C[C@@H]1c1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2ccc(-c3ncco3)cc2C1)C(F)(F)F.

What is the InChIKey of [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone?

The InChIKey is HMYHEMBKXUKMMS-OHCIYVHYSA-N. The full InChI is InChI=1S/C25H23F3N2O4S/c1-14(25(26,27)28)20-11-21(20)19-6-5-18(35(2,32)33)10-22(19)24(31)30-12-16-4-3-15(9-17(16)13-30)23-29-7-8-34-23/h3-10,14,20-21H,11-13H2,1-2H3/t14-,20?,21-/m1/s1.

What are the key properties of [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone?

[5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 504.53 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methylsulfonyl-2-[(1S)-2-[(2R)-1,1,1-trifluoropropan-2-yl]cyclopropyl]phenyl]-[5-(1,3-oxazol-2-yl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 166131559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).