3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one

C24H27ClF3N5O6S — CID 170161080

About 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one

3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 170161080) has the molecular formula C24H27ClF3N5O6S and a molecular weight of 606.02 g/mol. Its IUPAC name is 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one
• PubChem CID: 170161080
• Molecular Formula: C24H27ClF3N5O6S
• Molecular Weight: 606.02 g/mol
• Exact Mass: 605.13
• IUPAC Name: 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OC(CN2CC(O)C(O)C2)CN1c1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1
• InChI: InChI=1S/C24H27ClF3N5O6S/c25-21-9-15(24(26,27)28)10-22(29-21)31-5-7-32(8-6-31)40(37,38)18-3-1-16(2-4-18)33-12-17(39-23(33)36)11-30-13-19(34)20(35)14-30/h1-4,9-10,17,19-20,34-35H,5-8,11-14H2
• InChIKey: HQVJDOVOCRSVEH-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 126.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.02
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one (CID 170161080) is 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one is O=C1OC(CN2CC(O)C(O)C2)CN1c1ccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1.

What is the InChIKey of 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one?

The InChIKey is HQVJDOVOCRSVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3N5O6S/c25-21-9-15(24(26,27)28)10-22(29-21)31-5-7-32(8-6-31)40(37,38)18-3-1-16(2-4-18)33-12-17(39-23(33)36)11-30-13-19(34)20(35)14-30/h1-4,9-10,17,19-20,34-35H,5-8,11-14H2.

What are the key properties of 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one?

3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 606.02 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 170161080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).