N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

C24H31F3N2O3 — CID 139465142

IUPACN-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(C(CO)CO)C2
InChIInChI=1S/C24H31F3N2O3/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)29(22(32)24(25,26)27)18-10-23(11-18)14-28(15-23)19(12-30)13-31/h3-8,18-21,30-31H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1
InChIKeyZHDSRDWXJAHCEG-NMGKINTBSA-N
MW452.52 g/mol
LogP3.08
Rot. Bonds8

About N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide

N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide (PubChem CID 139465142) has the molecular formula C24H31F3N2O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.

Molecular Properties

Compound NameN-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
PubChem CID139465142
Molecular FormulaC24H31F3N2O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC NameN-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(C(CO)CO)C2
InChIInChI=1S/C24H31F3N2O3/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)29(22(32)24(25,26)27)18-10-23(11-18)14-28(15-23)19(12-30)13-31/h3-8,18-21,30-31H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1
InChIKeyZHDSRDWXJAHCEG-NMGKINTBSA-N
XLogP3.08
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide with MolForge

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Related Compounds

2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propane-1,3-diol
CID 134469120
N-(2-hydroxyethyl)-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide
CID 154732824
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
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
N-[2-(2-amino-2-oxoethyl)-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 122649327
2,2,2-trifluoro-N-[2-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122649777
tert-butyl 6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 122649912
N-[1-(1,3-dihydroxypropan-2-yl)piperidin-4-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 134468997
3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid
CID 138677641

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The IUPAC name of N-[2-(1,3-dihydroxypropan-2-yl)-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 139465142) is N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide.
What is the SMILES notation for N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The canonical SMILES for N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1N(C(=O)C(F)(F)F)C1CC2(C1)CN(C(CO)CO)C2.
What is the InChIKey of N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
The InChIKey is ZHDSRDWXJAHCEG-NMGKINTBSA-N. The full InChI is InChI=1S/C24H31F3N2O3/c1-2-17(8-16-6-4-3-5-7-16)20-9-21(20)29(22(32)24(25,26)27)18-10-23(11-18)14-28(15-23)19(12-30)13-31/h3-8,18-21,30-31H,2,9-15H2,1H3/b17-8+/t20-,21+/m0/s1.
What are the key properties of N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide?
N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide has a molecular weight of 452.52 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dihydroxypropan-2-yl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoro-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide is sourced from PubChem (CID 139465142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).