(4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone

C28H32F3N3O4S — CID 16739387

IUPAC(4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H32F3N3O4S/c1-19(2)32-13-9-22(10-14-32)38-23-5-8-25-20(17-23)18-26(27(35)33-15-11-28(30,31)12-16-33)34(25)39(36,37)24-6-3-21(29)4-7-24/h3-8,17-19,22H,9-16H2,1-2H3
InChIKeyJJUXTBHSVHDWIR-UHFFFAOYSA-N
MW563.64 g/mol
LogP5.14
Rot. Bonds6

About (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone (PubChem CID 16739387) has the molecular formula C28H32F3N3O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone
PubChem CID16739387
Molecular FormulaC28H32F3N3O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone
SMILESCC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H32F3N3O4S/c1-19(2)32-13-9-22(10-14-32)38-23-5-8-25-20(17-23)18-26(27(35)33-15-11-28(30,31)12-16-33)34(25)39(36,37)24-6-3-21(29)4-7-24/h3-8,17-19,22H,9-16H2,1-2H3
InChIKeyJJUXTBHSVHDWIR-UHFFFAOYSA-N
XLogP5.14
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone (CID 16739387) is (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone is CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone?
The InChIKey is JJUXTBHSVHDWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N3O4S/c1-19(2)32-13-9-22(10-14-32)38-23-5-8-25-20(17-23)18-26(27(35)33-15-11-28(30,31)12-16-33)34(25)39(36,37)24-6-3-21(29)4-7-24/h3-8,17-19,22H,9-16H2,1-2H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone has a molecular weight of 563.64 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-(4-fluorophenyl)sulfonyl-5-(1-propan-2-ylpiperidin-4-yl)oxyindol-2-yl]methanone is sourced from PubChem (CID 16739387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).