2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride

C26H32ClFN2O3S — CID 68703401

About 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride

2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride (PubChem CID 68703401) has the molecular formula C26H32ClFN2O3S and a molecular weight of 507.07 g/mol. Its IUPAC name is 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride
• PubChem CID: 68703401
• Molecular Formula: C26H32ClFN2O3S
• Molecular Weight: 507.07 g/mol
• Exact Mass: 506.18
• IUPAC Name: 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride
• SMILES: Cc1oc(-c2ccc(-c3ccc(S(=O)(=O)CCCF)cc3)cc2)nc1CCN1CCC[C@H]1C.Cl
• InChI: InChI=1S/C26H31FN2O3S.ClH/c1-19-5-3-16-29(19)17-14-25-20(2)32-26(28-25)23-8-6-21(7-9-23)22-10-12-24(13-11-22)33(30,31)18-4-15-27;/h6-13,19H,3-5,14-18H2,1-2H3;1H/t19-;/m1./s1
• InChIKey: GPRVNFVEHMEBHC-FSRHSHDFSA-N
• XLogP: 5.90
• TPSA: 63.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.07
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride?

The IUPAC name of 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride (CID 68703401) is 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride.

What is the SMILES notation for 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride?

The canonical SMILES for 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride is Cc1oc(-c2ccc(-c3ccc(S(=O)(=O)CCCF)cc3)cc2)nc1CCN1CCC[C@H]1C.Cl.

What is the InChIKey of 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride?

The InChIKey is GPRVNFVEHMEBHC-FSRHSHDFSA-N. The full InChI is InChI=1S/C26H31FN2O3S.ClH/c1-19-5-3-16-29(19)17-14-25-20(2)32-26(28-25)23-8-6-21(7-9-23)22-10-12-24(13-11-22)33(30,31)18-4-15-27;/h6-13,19H,3-5,14-18H2,1-2H3;1H/t19-;/m1./s1.

What are the key properties of 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride?

2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride has a molecular weight of 507.07 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(3-fluoropropylsulfonyl)phenyl]phenyl]-5-methyl-4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1,3-oxazole;hydrochloride is sourced from PubChem (CID 68703401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).