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

C23H30F3N3O4 — CID 53470092

IUPACtrans-(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
SMILESCN1CCC2(CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.C2HF3O2/c1-23-11-7-21(20(23)26)8-12-24(13-9-21)14-10-22-19(25)18-15-17(18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3,(H,22,25);(H,6,7)/t17-,18+;/m1./s1
InChIKeyBSSABCATFPWQND-URBRKQAFSA-N
MW469.50 g/mol
LogP2.48
Rot. Bonds5

About 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

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 (PubChem CID 53470092) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametrans-(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
PubChem CID53470092
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Nametrans-(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
SMILESCN1CCC2(CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H29N3O2.C2HF3O2/c1-23-11-7-21(20(23)26)8-12-24(13-9-21)14-10-22-19(25)18-15-17(18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3,(H,22,25);(H,6,7)/t17-,18+;/m1./s1
InChIKeyBSSABCATFPWQND-URBRKQAFSA-N
XLogP2.48
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2(CCN(CCNC(=O)[C@H]3C[C@@H]3c3ccccc3)CC2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BSSABCATFPWQND-URBRKQAFSA-N. The full InChI is InChI=1S/C21H29N3O2.C2HF3O2/c1-23-11-7-21(20(23)26)8-12-24(13-9-21)14-10-22-19(25)18-15-17(18)16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3,(H,22,25);(H,6,7)/t17-,18+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 469.50 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53470092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).