N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid

C23H26F6N2O3 — CID 139465148

IUPACN-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O.C2HF3O2/c1-2-15(8-14-6-4-3-5-7-14)17-9-18(17)26(19(27)21(22,23)24)16-10-20(11-16)12-25-13-20;3-2(4,5)1(6)7/h3-8,16-18,25H,2,9-13H2,1H3;(H,6,7)/b15-8+;/t17-,18+;/m0./s1
InChIKeyXTFBZTVIESZWDU-WDORAFQOSA-N
MW492.46 g/mol
LogP4.64
Rot. Bonds5

About N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid

N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 139465148) has the molecular formula C23H26F6N2O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID139465148
Molecular FormulaC23H26F6N2O3
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC NameN-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(CNC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O.C2HF3O2/c1-2-15(8-14-6-4-3-5-7-14)17-9-18(17)26(19(27)21(22,23)24)16-10-20(11-16)12-25-13-20;3-2(4,5)1(6)7/h3-8,16-18,25H,2,9-13H2,1H3;(H,6,7)/b15-8+;/t17-,18+;/m0./s1
InChIKeyXTFBZTVIESZWDU-WDORAFQOSA-N
XLogP4.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanone
CID 156017190
N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 122640975
N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid
CID 122640979
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641133
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641135
N-(7-azaspiro[3.5]nonan-2-yl)-2,2,2-trifluoro-N-[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;hydrochloride
CID 122641242
N-(7-azaspiro[3.5]nonan-2-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;hydrochloride
CID 122641244
N-(7-azaspiro[3.5]nonan-2-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122641245
[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamic acid
CID 122641321
tert-butyl 6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 122641373
3-[6-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
CID 122641403
N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122648952

Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid (CID 139465148) is N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(CNC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XTFBZTVIESZWDU-WDORAFQOSA-N. The full InChI is InChI=1S/C21H25F3N2O.C2HF3O2/c1-2-15(8-14-6-4-3-5-7-14)17-9-18(17)26(19(27)21(22,23)24)16-10-20(11-16)12-25-13-20;3-2(4,5)1(6)7/h3-8,16-18,25H,2,9-13H2,1H3;(H,6,7)/b15-8+;/t17-,18+;/m0./s1.
What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid?
N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139465148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).