(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid

C20H25ClF4N2O3 — CID 155867909

IUPAC(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClFN2O.C2HF3O2/c1-13(2)11-22-9-7-18(22)6-3-8-21(12-18)17(23)15-10-14(19)4-5-16(15)20;3-2(4,5)1(6)7/h4-5,10,13H,3,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyZTHDRQAMOPSEKJ-UHFFFAOYSA-N
MW452.88 g/mol
LogP4.45
Rot. Bonds3

About (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid

(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155867909) has the molecular formula C20H25ClF4N2O3 and a molecular weight of 452.88 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID155867909
Molecular FormulaC20H25ClF4N2O3
Molecular Weight452.88 g/mol
Exact Mass452.15
IUPAC Name(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24ClFN2O.C2HF3O2/c1-13(2)11-22-9-7-18(22)6-3-8-21(12-18)17(23)15-10-14(19)4-5-16(15)20;3-2(4,5)1(6)7/h4-5,10,13H,3,6-9,11-12H2,1-2H3;(H,6,7)
InChIKeyZTHDRQAMOPSEKJ-UHFFFAOYSA-N
XLogP4.45
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.88
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid (CID 155867909) is (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid is CC(C)CN1CCC12CCCN(C(=O)c1cc(Cl)ccc1F)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZTHDRQAMOPSEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O.C2HF3O2/c1-13(2)11-22-9-7-18(22)6-3-8-21(12-18)17(23)15-10-14(19)4-5-16(15)20;3-2(4,5)1(6)7/h4-5,10,13H,3,6-9,11-12H2,1-2H3;(H,6,7).
What are the key properties of (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid?
(5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 452.88 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-fluorophenyl)-[1-(2-methylpropyl)-1,8-diazaspiro[3.5]nonan-8-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).