(7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone

C23H21F6NO3 — CID 59769356

IUPAC(7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1Cc1ccccc1)OCCO2
InChIInChI=1S/C23H21F6NO3/c24-22(25,26)17-11-16(12-18(13-17)23(27,28)29)20(31)30-7-6-21(32-8-9-33-21)14-19(30)10-15-4-2-1-3-5-15/h1-5,11-13,19H,6-10,14H2
InChIKeyOLAXAAOQOOBZJP-UHFFFAOYSA-N
MW473.41 g/mol
LogP5.31
Rot. Bonds3

About (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone

(7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 59769356) has the molecular formula C23H21F6NO3 and a molecular weight of 473.41 g/mol. Its IUPAC name is (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID59769356
Molecular FormulaC23H21F6NO3
Molecular Weight473.41 g/mol
Exact Mass473.14
IUPAC Name(7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1Cc1ccccc1)OCCO2
InChIInChI=1S/C23H21F6NO3/c24-22(25,26)17-11-16(12-18(13-17)23(27,28)29)20(31)30-7-6-21(32-8-9-33-21)14-19(30)10-15-4-2-1-3-5-15/h1-5,11-13,19H,6-10,14H2
InChIKeyOLAXAAOQOOBZJP-UHFFFAOYSA-N
XLogP5.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 59769356) is (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC2(CC1Cc1ccccc1)OCCO2.
What is the InChIKey of (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is OLAXAAOQOOBZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F6NO3/c24-22(25,26)17-11-16(12-18(13-17)23(27,28)29)20(31)30-7-6-21(32-8-9-33-21)14-19(30)10-15-4-2-1-3-5-15/h1-5,11-13,19H,6-10,14H2.
What are the key properties of (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone?
(7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 473.41 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59769356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).