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

C22H29F3N2O4 — CID 127022083

IUPAC(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]2(CN(CC3CCOCC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-21-10-9-20(19(21)23)15-22(13-16-7-11-24-12-8-16)14-18(20)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7)/t18-,20+;/m0./s1
InChIKeyMETHBJHVARSQBL-VKLKMBQZSA-N
MW442.48 g/mol
LogP2.99
Rot. Bonds3

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

(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127022083) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (5S,9S)-2-methyl-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)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127022083
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]2(CN(CC3CCOCC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c1-21-10-9-20(19(21)23)15-22(13-16-7-11-24-12-8-16)14-18(20)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7)/t18-,20+;/m0./s1
InChIKeyMETHBJHVARSQBL-VKLKMBQZSA-N
XLogP2.99
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-(1-methyl-4-phenylpiperidine-4-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72892796
(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
(5S,9S)-2-methyl-7-(oxolan-3-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one
CID 127021111
N,N-dimethyl-2-(4-phenylbutanoyl)-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 91912607
methyl (3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylate
CID 16667836
methyl (3R,4S)-4-(4-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate
CID 16667862
(3R,4S)-4-(4-fluorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 16668443
methyl (3R,4S)-4-(2-fluorophenyl)-1-(1-methyl-5-oxopyrrolidine-3-carbonyl)pyrrolidine-3-carboxylate
CID 16674209
Ethyl 1-[(2-oxo-1-pyrrolidinyl)acetyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate
CID 42244478
Ethyl 1-({1-ethyl-2,5-dioxo-3-[3-(trifluoromethyl)phenyl]-3-pyrrolidinyl}acetyl)-3-piperidinecarboxylate
CID 45172286

Frequently Asked Questions

What is the IUPAC name of (5S,9S)-2-methyl-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)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid (CID 127022083) is (5S,9S)-2-methyl-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)-2-methyl-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)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is CN1CC[C@]2(CN(CC3CCOCC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is METHBJHVARSQBL-VKLKMBQZSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c1-21-10-9-20(19(21)23)15-22(13-16-7-11-24-12-8-16)14-18(20)17-5-3-2-4-6-17;3-2(4,5)1(6)7/h2-6,16,18H,7-15H2,1H3;(H,6,7)/t18-,20+;/m0./s1.
What are the key properties of (5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid?
(5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 442.48 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-2-methyl-7-(oxan-4-ylmethyl)-9-phenyl-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).