[(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide

C23H29F5N2O — CID 145176486

IUPAC[(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide
SMILESCC/C=C\c1ccccc1.O=C(N(C1CC1)C1CC2(C1)CN(CC(F)F)C2)C(F)(F)F
InChIInChI=1S/C13H17F5N2O.C10H12/c14-10(15)5-19-6-12(7-19)3-9(4-12)20(8-1-2-8)11(21)13(16,17)18;1-2-3-7-10-8-5-4-6-9-10/h8-10H,1-7H2;3-9H,2H2,1H3/b;7-3-
InChIKeyUHZPKAQLGFYCSR-KEAXFFGOSA-N
MW444.49 g/mol
LogP5.38
Rot. Bonds6

About [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide

[(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide (PubChem CID 145176486) has the molecular formula C23H29F5N2O and a molecular weight of 444.49 g/mol. Its IUPAC name is [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name[(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide
PubChem CID145176486
Molecular FormulaC23H29F5N2O
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name[(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide
SMILESCC/C=C\c1ccccc1.O=C(N(C1CC1)C1CC2(C1)CN(CC(F)F)C2)C(F)(F)F
InChIInChI=1S/C13H17F5N2O.C10H12/c14-10(15)5-19-6-12(7-19)3-9(4-12)20(8-1-2-8)11(21)13(16,17)18;1-2-3-7-10-8-5-4-6-9-10/h8-10H,1-7H2;3-9H,2H2,1H3/b;7-3-
InChIKeyUHZPKAQLGFYCSR-KEAXFFGOSA-N
XLogP5.38
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
2-(6-(((1R,2S)-2-((E)-1-phenylbut-1-en-2-yl)cyclopropyl)amino)-2-azaspiro[3.3]heptan-2-yl)ethanesulfonamide
CID 139481646
2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhex-4-en-3-yl]acetamide
CID 101524507
2,2,2-trifluoro-N-(3-methylbutyl)-N-[(3R)-5-phenylpent-1-en-3-yl]acetamide
CID 134940927
2,2,2-trifluoro-N-hexyl-N-[(3R)-5-phenylpent-1-en-3-yl]acetamide
CID 135055373
2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhex-4-en-3-yl]acetamide
CID 139250958
2,2,2-trifluoro-N-[(E,4R)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide
CID 139250993
2,2,2-trifluoro-N-[(E,3R)-hex-4-en-3-yl]-N-(2-phenylethyl)acetamide
CID 139250994
2,2,2-trifluoro-N-hexyl-N-[(E,3R)-1-phenylhept-4-en-3-yl]acetamide
CID 139250996
2,2,2-trifluoro-N-[(E,4S)-hept-2-en-4-yl]-N-(2-phenylethyl)acetamide
CID 139250999
2,2,2-trifluoro-N-hexyl-N-[(E,3S)-1-phenylhept-4-en-3-yl]acetamide
CID 139251000
N-butyl-2,2,2-trifluoro-N-(1-methyl-2-phenylethyl)acetamide
CID 91732197

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide (CID 145176486) is [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide is CC/C=C\c1ccccc1.O=C(N(C1CC1)C1CC2(C1)CN(CC(F)F)C2)C(F)(F)F.
What is the InChIKey of [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide?
The InChIKey is UHZPKAQLGFYCSR-KEAXFFGOSA-N. The full InChI is InChI=1S/C13H17F5N2O.C10H12/c14-10(15)5-19-6-12(7-19)3-9(4-12)20(8-1-2-8)11(21)13(16,17)18;1-2-3-7-10-8-5-4-6-9-10/h8-10H,1-7H2;3-9H,2H2,1H3/b;7-3-.
What are the key properties of [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide?
[(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide has a molecular weight of 444.49 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-1-enyl]benzene;N-cyclopropyl-N-[2-(2,2-difluoroethyl)-2-azaspiro[3.3]heptan-6-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 145176486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).