5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

C22H20F3N3O4S2 — CID 58081039

IUPAC5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCS(=O)(=O)c1ccc(Oc2ccc3[nH]c(C4=NCC(CC(=O)CCC(F)(F)F)S4)cc3c2)cn1
InChIInChI=1S/C22H20F3N3O4S2/c1-34(30,31)20-5-3-16(11-26-20)32-15-2-4-18-13(8-15)9-19(28-18)21-27-12-17(33-21)10-14(29)6-7-22(23,24)25/h2-5,8-9,11,17,28H,6-7,10,12H2,1H3
InChIKeyYTLPYRDMEUKATL-UHFFFAOYSA-N
MW511.55 g/mol
LogP4.92
Rot. Bonds8

About 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one

5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (PubChem CID 58081039) has the molecular formula C22H20F3N3O4S2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
PubChem CID58081039
Molecular FormulaC22H20F3N3O4S2
Molecular Weight511.55 g/mol
Exact Mass511.08
IUPAC Name5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one
SMILESCS(=O)(=O)c1ccc(Oc2ccc3[nH]c(C4=NCC(CC(=O)CCC(F)(F)F)S4)cc3c2)cn1
InChIInChI=1S/C22H20F3N3O4S2/c1-34(30,31)20-5-3-16(11-26-20)32-15-2-4-18-13(8-15)9-19(28-18)21-27-12-17(33-21)10-14(29)6-7-22(23,24)25/h2-5,8-9,11,17,28H,6-7,10,12H2,1H3
InChIKeyYTLPYRDMEUKATL-UHFFFAOYSA-N
XLogP4.92
TPSA101.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The IUPAC name of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one (CID 58081039) is 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one.
What is the SMILES notation for 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The canonical SMILES for 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is CS(=O)(=O)c1ccc(Oc2ccc3[nH]c(C4=NCC(CC(=O)CCC(F)(F)F)S4)cc3c2)cn1.
What is the InChIKey of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
The InChIKey is YTLPYRDMEUKATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4S2/c1-34(30,31)20-5-3-16(11-26-20)32-15-2-4-18-13(8-15)9-19(28-18)21-27-12-17(33-21)10-14(29)6-7-22(23,24)25/h2-5,8-9,11,17,28H,6-7,10,12H2,1H3.
What are the key properties of 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one?
5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one has a molecular weight of 511.55 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-1-[2-[5-[(6-methylsulfonyl-3-pyridinyl)oxy]-1H-indol-2-yl]-4,5-dihydro-1,3-thiazol-5-yl]pentan-2-one is sourced from PubChem (CID 58081039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).