1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

C20H22F5N3O3S — CID 89204568

IUPAC1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(n2ccc3ccc(S(=O)(=O)N4CCCC(F)(F)C4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C20H22F5N3O3S/c21-19(22)7-1-8-27(13-19)32(30,31)16-3-2-14-4-11-28(17(14)12-16)15-5-9-26(10-6-15)18(29)20(23,24)25/h2-4,11-12,15H,1,5-10,13H2
InChIKeyADBOBZMAKVQQAP-UHFFFAOYSA-N
MW479.47 g/mol
LogP3.79
Rot. Bonds3

About 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 89204568) has the molecular formula C20H22F5N3O3S and a molecular weight of 479.47 g/mol. Its IUPAC name is 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID89204568
Molecular FormulaC20H22F5N3O3S
Molecular Weight479.47 g/mol
Exact Mass479.13
IUPAC Name1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CCC(n2ccc3ccc(S(=O)(=O)N4CCCC(F)(F)C4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C20H22F5N3O3S/c21-19(22)7-1-8-27(13-19)32(30,31)16-3-2-14-4-11-28(17(14)12-16)15-5-9-26(10-6-15)18(29)20(23,24)25/h2-4,11-12,15H,1,5-10,13H2
InChIKeyADBOBZMAKVQQAP-UHFFFAOYSA-N
XLogP3.79
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 89204568) is 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CCC(n2ccc3ccc(S(=O)(=O)N4CCCC(F)(F)C4)cc32)CC1)C(F)(F)F.
What is the InChIKey of 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is ADBOBZMAKVQQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F5N3O3S/c21-19(22)7-1-8-27(13-19)32(30,31)16-3-2-14-4-11-28(17(14)12-16)15-5-9-26(10-6-15)18(29)20(23,24)25/h2-4,11-12,15H,1,5-10,13H2.
What are the key properties of 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 479.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3,3-difluoropiperidin-1-yl)sulfonylindol-1-yl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 89204568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).