2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid

C23H25F3N2O4 — CID 172894977

IUPAC2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(OCc2ccccc2)cc1)N1CCC2(CC1)CNC2
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-20(23-12-10-21(11-13-23)15-22-16-21)18-6-8-19(9-7-18)25-14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,22H,10-16H2;(H,6,7)
InChIKeyIEKPUYFLQUYLBQ-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.72
Rot. Bonds4

About 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid

2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 172894977) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID172894977
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Name2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(OCc2ccccc2)cc1)N1CCC2(CC1)CNC2
InChIInChI=1S/C21H24N2O2.C2HF3O2/c24-20(23-12-10-21(11-13-23)15-22-16-21)18-6-8-19(9-7-18)25-14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,22H,10-16H2;(H,6,7)
InChIKeyIEKPUYFLQUYLBQ-UHFFFAOYSA-N
XLogP3.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4-phenylmethoxyphenyl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 155318665
azepan-1-yl-(4-phenylmethoxyphenyl)methanone
CID 4958376
4-phenylmethoxybenzoic acid
CID 68896574
azepan-1-yl-[4-(phenoxymethyl)phenyl]methanone
CID 55334830
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120656242
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
2-(4-phenylmethoxybenzoyl)-2,5-diazaspiro[3.4]octan-6-one
CID 137456015
8-[4-[(2-fluorophenyl)methoxy]benzoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70778858
(4-phenylmethoxyphenyl)-[4-(2,3,5,6-tetrafluoro-4-pyridinyl)piperazin-1-yl]methanone
CID 133371349
3-amino-1-[4-(4-phenylmethoxybenzoyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119728405
[4-(2-methoxyphenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2994482

Frequently Asked Questions

What is the IUPAC name of 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 172894977) is 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(OCc2ccccc2)cc1)N1CCC2(CC1)CNC2.
What is the InChIKey of 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is IEKPUYFLQUYLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2.C2HF3O2/c24-20(23-12-10-21(11-13-23)15-22-16-21)18-6-8-19(9-7-18)25-14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-9,22H,10-16H2;(H,6,7).
What are the key properties of 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid?
2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 450.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-diazaspiro[3.5]nonan-7-yl-(4-phenylmethoxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172894977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).