5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

C20H23F3N2O4 — CID 46832132

IUPAC5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CCC(F)(F)F)N1CCCCC1
InChIInChI=1S/C20H23F3N2O4/c21-19(22,23)7-10-25-16-6-5-14(17(26)24-8-2-1-3-9-24)13-15(16)20(18(25)27)28-11-4-12-29-20/h5-6,13H,1-4,7-12H2
InChIKeyJYFDFUSDYOJJBJ-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.20
Rot. Bonds3

About 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one

5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (PubChem CID 46832132) has the molecular formula C20H23F3N2O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.

Molecular Properties

Compound Name5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
PubChem CID46832132
Molecular FormulaC20H23F3N2O4
Molecular Weight412.41 g/mol
Exact Mass412.16
IUPAC Name5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one
SMILESO=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CCC(F)(F)F)N1CCCCC1
InChIInChI=1S/C20H23F3N2O4/c21-19(22,23)7-10-25-16-6-5-14(17(26)24-8-2-1-3-9-24)13-15(16)20(18(25)27)28-11-4-12-29-20/h5-6,13H,1-4,7-12H2
InChIKeyJYFDFUSDYOJJBJ-UHFFFAOYSA-N
XLogP3.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The IUPAC name of 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one (CID 46832132) is 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one.
What is the SMILES notation for 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The canonical SMILES for 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is O=C(c1ccc2c(c1)C1(OCCCO1)C(=O)N2CCC(F)(F)F)N1CCCCC1.
What is the InChIKey of 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
The InChIKey is JYFDFUSDYOJJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O4/c21-19(22,23)7-10-25-16-6-5-14(17(26)24-8-2-1-3-9-24)13-15(16)20(18(25)27)28-11-4-12-29-20/h5-6,13H,1-4,7-12H2.
What are the key properties of 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one?
5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one has a molecular weight of 412.41 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(piperidine-1-carbonyl)-1'-(3,3,3-trifluoropropyl)spiro[1,3-dioxane-2,3'-indole]-2'-one is sourced from PubChem (CID 46832132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).