2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

C23H30F3N3O4 — CID 127022082

IUPAC2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CC[C@]2(CN(CC3CC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.C2HF3O2/c1-22(2)19(25)14-24-11-10-21(20(24)26)15-23(12-16-8-9-16)13-18(21)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3;(H,6,7)/t18-,21+;/m0./s1
InChIKeyXGOMKKGJIZRTAT-OZYANKIXSA-N
MW469.50 g/mol
LogP2.44
Rot. Bonds5

About 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid

2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 127022082) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
PubChem CID127022082
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)CN1CC[C@]2(CN(CC3CC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.C2HF3O2/c1-22(2)19(25)14-24-11-10-21(20(24)26)15-23(12-16-8-9-16)13-18(21)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3;(H,6,7)/t18-,21+;/m0./s1
InChIKeyXGOMKKGJIZRTAT-OZYANKIXSA-N
XLogP2.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid (CID 127022082) is 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)CN1CC[C@]2(CN(CC3CC3)C[C@H]2c2ccccc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XGOMKKGJIZRTAT-OZYANKIXSA-N. The full InChI is InChI=1S/C21H29N3O2.C2HF3O2/c1-22(2)19(25)14-24-11-10-21(20(24)26)15-23(12-16-8-9-16)13-18(21)17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3;(H,6,7)/t18-,21+;/m0./s1.
What are the key properties of 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid?
2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.50 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,9S)-7-(cyclopropylmethyl)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonan-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).