5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

C21H27F2N3O2 — CID 72705236

IUPAC—
SMILESCOC1CCC2(CC1)Cc1cc(F)c(OCCCF)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H27F2N3O2/c1-13-19(24)26-21(25-13)16-11-18(28-9-3-8-22)17(23)10-14(16)12-20(21)6-4-15(27-2)5-7-20/h10-11,15H,3-9,12H2,1-2H3,(H2,24,26)
InChIKeyODVHFMITIRAYEO-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.68
Rot. Bonds5

About 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine

5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine (PubChem CID 72705236) has the molecular formula C21H27F2N3O2 and a molecular weight of 391.46 g/mol.

Molecular Properties

Compound Name5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine
PubChem CID72705236
Molecular FormulaC21H27F2N3O2
Molecular Weight391.46 g/mol
Exact Mass391.21
IUPAC Name—
SMILESCOC1CCC2(CC1)Cc1cc(F)c(OCCCF)cc1C21N=C(C)C(N)=N1
InChIInChI=1S/C21H27F2N3O2/c1-13-19(24)26-21(25-13)16-11-18(28-9-3-8-22)17(23)10-14(16)12-20(21)6-4-15(27-2)5-7-20/h10-11,15H,3-9,12H2,1-2H3,(H2,24,26)
InChIKeyODVHFMITIRAYEO-UHFFFAOYSA-N
XLogP3.68
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The IUPAC name of 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine (CID 72705236) is not available.
What is the SMILES notation for 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The canonical SMILES for 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine is COC1CCC2(CC1)Cc1cc(F)c(OCCCF)cc1C21N=C(C)C(N)=N1.
What is the InChIKey of 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
The InChIKey is ODVHFMITIRAYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N3O2/c1-13-19(24)26-21(25-13)16-11-18(28-9-3-8-22)17(23)10-14(16)12-20(21)6-4-15(27-2)5-7-20/h10-11,15H,3-9,12H2,1-2H3,(H2,24,26).
What are the key properties of 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine?
5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine has a molecular weight of 391.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-Fluoro-6'-(3-fluoropropoxy)-4-methoxy-5''-methyl-3'H-dispiro[cyclohexane-1,2'-indene-1',2''-imidazol]-4''-amine is sourced from PubChem (CID 72705236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).