[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid

C22H31F3N2O4 — CID 155830989

IUPAC[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C(=O)N2CC[C@@]3(CN(CC)C[C@@H]3COC)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-4-16-6-8-17(9-7-16)19(23)22-11-10-20(15-22)14-21(5-2)12-18(20)13-24-3;3-2(4,5)1(6)7/h6-9,18H,4-5,10-15H2,1-3H3;(H,6,7)/t18-,20-;/m1./s1
InChIKeyAGAOHYNPAJVLTF-OVAHNPOGSA-N
MW444.49 g/mol
LogP3.31
Rot. Bonds5

About [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid

[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155830989) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155830989
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCCc1ccc(C(=O)N2CC[C@@]3(CN(CC)C[C@@H]3COC)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-4-16-6-8-17(9-7-16)19(23)22-11-10-20(15-22)14-21(5-2)12-18(20)13-24-3;3-2(4,5)1(6)7/h6-9,18H,4-5,10-15H2,1-3H3;(H,6,7)/t18-,20-;/m1./s1
InChIKeyAGAOHYNPAJVLTF-OVAHNPOGSA-N
XLogP3.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-ethylphenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 155832036
[(5R,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842639
(4,5-difluoro-2-methylphenyl)-[(4S,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methanone
CID 124789178
(3-fluorophenyl)-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860608
[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(2-methylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 155850977
[(4R,5S)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-pyrrolidin-1-ylmethanone
CID 125230055
(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-N,N-dimethyl-2,7-diazaspiro[4.4]nonane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155851937
1-[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-2-phenoxyethanone;2,2,2-trifluoroacetic acid
CID 155830688
(3,4-difluorophenyl)-[(5R,9R)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methanone
CID 97485532
(E)-1-[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 97486741
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-[4-(methoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155833366
[(5S,9S)-9-(methoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-naphthalen-2-ylmethanone
CID 124821690

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155830989) is [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid is CCc1ccc(C(=O)N2CC[C@@]3(CN(CC)C[C@@H]3COC)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AGAOHYNPAJVLTF-OVAHNPOGSA-N. The full InChI is InChI=1S/C20H30N2O2.C2HF3O2/c1-4-16-6-8-17(9-7-16)19(23)22-11-10-20(15-22)14-21(5-2)12-18(20)13-24-3;3-2(4,5)1(6)7/h6-9,18H,4-5,10-15H2,1-3H3;(H,6,7)/t18-,20-;/m1./s1.
What are the key properties of [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid?
[(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 444.49 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-2-ethyl-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]-(4-ethylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155830989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).