(5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

C20H19F3N2O5S — CID 123975733

About (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole

(5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (PubChem CID 123975733) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.

Molecular Properties

• Compound Name: (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
• PubChem CID: 123975733
• Molecular Formula: C20H19F3N2O5S
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.10
• IUPAC Name: (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole
• SMILES: O=S(=O)(c1ccc(OC2=C[C@@H](c3ccc(OC(F)(F)F)cc3)ON2)cn1)C1CCCC1
• InChI: InChI=1S/C20H19F3N2O5S/c21-20(22,23)29-14-7-5-13(6-8-14)17-11-18(25-30-17)28-15-9-10-19(24-12-15)31(26,27)16-3-1-2-4-16/h5-12,16-17,25H,1-4H2/t17-/m0/s1
• InChIKey: IBCNPMDNNFHPRF-KRWDZBQOSA-N
• XLogP: 4.19
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?

The IUPAC name of (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole (CID 123975733) is (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole.

What is the SMILES notation for (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?

The canonical SMILES for (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is O=S(=O)(c1ccc(OC2=C[C@@H](c3ccc(OC(F)(F)F)cc3)ON2)cn1)C1CCCC1.

What is the InChIKey of (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?

The InChIKey is IBCNPMDNNFHPRF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-20(22,23)29-14-7-5-13(6-8-14)17-11-18(25-30-17)28-15-9-10-19(24-12-15)31(26,27)16-3-1-2-4-16/h5-12,16-17,25H,1-4H2/t17-/m0/s1.

What are the key properties of (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole?

(5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole has a molecular weight of 456.44 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(6-cyclopentylsulfonyl-3-pyridinyl)oxy]-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 123975733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).