5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid

C22H20ClF4N3O5S2 — CID 44815979

IUPAC5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19ClFN3O3S2.C2HF3O2/c1-30(26,27)25-10-8-13(9-11-25)18-20(29-17-7-4-15(21)12-23-17)28-19(24-18)14-2-5-16(22)6-3-14;3-2(4,5)1(6)7/h2-7,12-13H,8-11H2,1H3;(H,6,7)
InChIKeyWGHIGUQBFRQMFV-UHFFFAOYSA-N
MW582.00 g/mol
LogP5.45
Rot. Bonds5

About 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid

5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 44815979) has the molecular formula C22H20ClF4N3O5S2 and a molecular weight of 582.00 g/mol. Its IUPAC name is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid
PubChem CID44815979
Molecular FormulaC22H20ClF4N3O5S2
Molecular Weight582.00 g/mol
Exact Mass581.05
IUPAC Name5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19ClFN3O3S2.C2HF3O2/c1-30(26,27)25-10-8-13(9-11-25)18-20(29-17-7-4-15(21)12-23-17)28-19(24-18)14-2-5-16(22)6-3-14;3-2(4,5)1(6)7/h2-7,12-13H,8-11H2,1H3;(H,6,7)
InChIKeyWGHIGUQBFRQMFV-UHFFFAOYSA-N
XLogP5.45
TPSA113.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.00
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid (CID 44815979) is 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid is CS(=O)(=O)N1CCC(c2nc(-c3ccc(F)cc3)oc2Sc2ccc(Cl)cn2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is WGHIGUQBFRQMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S2.C2HF3O2/c1-30(26,27)25-10-8-13(9-11-25)18-20(29-17-7-4-15(21)12-23-17)28-19(24-18)14-2-5-16(22)6-3-14;3-2(4,5)1(6)7/h2-7,12-13H,8-11H2,1H3;(H,6,7).
What are the key properties of 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid?
5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 582.00 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-pyridinyl)sulfanyl]-2-(4-fluorophenyl)-4-(1-methylsulfonylpiperidin-4-yl)-1,3-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44815979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).