1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C20H26ClF3N2O4 — CID 118745419

IUPAC1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC2(CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-23-10-5-17(22)21-13-18(14-21)6-8-20(9-7-18)12-15-3-2-4-16(19)11-15;3-2(4,5)1(6)7/h2-4,11H,5-10,12-14H2,1H3;(H,6,7)
InChIKeyFRBJOELIUXMMGZ-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.43
Rot. Bonds5

About 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 118745419) has the molecular formula C20H26ClF3N2O4 and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID118745419
Molecular FormulaC20H26ClF3N2O4
Molecular Weight450.89 g/mol
Exact Mass450.15
IUPAC Name1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC2(CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25ClN2O2.C2HF3O2/c1-23-10-5-17(22)21-13-18(14-21)6-8-20(9-7-18)12-15-3-2-4-16(19)11-15;3-2(4,5)1(6)7/h2-4,11H,5-10,12-14H2,1H3;(H,6,7)
InChIKeyFRBJOELIUXMMGZ-UHFFFAOYSA-N
XLogP3.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 118745419) is 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CC2(CCN(Cc3cccc(Cl)c3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is FRBJOELIUXMMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2.C2HF3O2/c1-23-10-5-17(22)21-13-18(14-21)6-8-20(9-7-18)12-15-3-2-4-16(19)11-15;3-2(4,5)1(6)7/h2-4,11H,5-10,12-14H2,1H3;(H,6,7).
What are the key properties of 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 450.89 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3-chlorophenyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).