3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C18H28F3N3O — CID 90464617

IUPAC3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)N(C)C2=O
InChIInChI=1S/C18H28F3N3O/c1-23-11-9-17(10-12-23)16(25)24(2)15(22-17)14-5-3-13(4-6-14)7-8-18(19,20)21/h13-14H,3-12H2,1-2H3
InChIKeyUWYXPOUAUSZYBU-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.47
Rot. Bonds3

About 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 90464617) has the molecular formula C18H28F3N3O and a molecular weight of 359.44 g/mol. Its IUPAC name is 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID90464617
Molecular FormulaC18H28F3N3O
Molecular Weight359.44 g/mol
Exact Mass359.22
IUPAC Name3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCN1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)N(C)C2=O
InChIInChI=1S/C18H28F3N3O/c1-23-11-9-17(10-12-23)16(25)24(2)15(22-17)14-5-3-13(4-6-14)7-8-18(19,20)21/h13-14H,3-12H2,1-2H3
InChIKeyUWYXPOUAUSZYBU-UHFFFAOYSA-N
XLogP3.47
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 90464617) is 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is CN1CCC2(CC1)N=C(C1CCC(CCC(F)(F)F)CC1)N(C)C2=O.
What is the InChIKey of 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is UWYXPOUAUSZYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N3O/c1-23-11-9-17(10-12-23)16(25)24(2)15(22-17)14-5-3-13(4-6-14)7-8-18(19,20)21/h13-14H,3-12H2,1-2H3.
What are the key properties of 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 359.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dimethyl-2-[4-(3,3,3-trifluoropropyl)cyclohexyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 90464617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).