(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 127022085

IUPAC(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCC[C@]12CN(CC1CCOCC1)C[C@H]2c1ccccc1
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-18-19(8-9-20-18)14-21(12-15-6-10-23-11-7-15)13-17(19)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,15,17H,6-14H2,(H,20,22);(H,6,7)/t17-,19+;/m0./s1
InChIKeyXVPIMDZNIQVUCO-JUOYHRLASA-N
MW428.45 g/mol
LogP2.65
Rot. Bonds3

About (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid

(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127022085) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127022085
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1NCC[C@]12CN(CC1CCOCC1)C[C@H]2c1ccccc1
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-18-19(8-9-20-18)14-21(12-15-6-10-23-11-7-15)13-17(19)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,15,17H,6-14H2,(H,20,22);(H,6,7)/t17-,19+;/m0./s1
InChIKeyXVPIMDZNIQVUCO-JUOYHRLASA-N
XLogP2.65
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-{[4-(4-fluorophenyl)tetrahydro-2H-pyran-4-yl]carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
CID 70720366
(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97392364
(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471860
(5S,9S)-2-ethyl-7-(oxane-4-carbonyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97471909
N-({2-[2-(3-fluorophenyl)acetyl]-8-oxa-2-azaspiro[4.5]dec-4-yl}methyl)-1-pyrrolidinecarboxamide
CID 124072084
Ethyl 4-(3-fluorobenzyl)-1-[(5-oxo-2-pyrrolidinyl)acetyl]-4-piperidinecarboxylate
CID 45189668
trans-(1S,2S)-N-[2-(2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl]-2-phenylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 53470092
1-Methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742328
1-Ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742330
2-[(4-fluorophenyl)methyl]-N-propan-2-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide;2,2,2-trifluoroacetic acid
CID 118743863
(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127021924
(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 127022083

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 127022085) is (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1NCC[C@]12CN(CC1CCOCC1)C[C@H]2c1ccccc1.
What is the InChIKey of (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is XVPIMDZNIQVUCO-JUOYHRLASA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c22-18-19(8-9-20-18)14-21(12-15-6-10-23-11-7-15)13-17(19)16-4-2-1-3-5-16;3-2(4,5)1(6)7/h1-5,15,17H,6-14H2,(H,20,22);(H,6,7)/t17-,19+;/m0./s1.
What are the key properties of (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 428.45 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).