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

C24H33F3N2OS — CID 145176329

IUPAC[(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide
SMILESCC/C=C\c1ccccc1.CSCCN1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1
InChIInChI=1S/C14H21F3N2OS.C10H12/c1-21-5-4-18-8-13(9-18)6-11(7-13)19(10-2-3-10)12(20)14(15,16)17;1-2-3-7-10-8-5-4-6-9-10/h10-11H,2-9H2,1H3;3-9H,2H2,1H3/b;7-3-
InChIKeyVMVRMHKHQCXODP-KEAXFFGOSA-N
MW454.60 g/mol
LogP5.48
Rot. Bonds7

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

[(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide (PubChem CID 145176329) has the molecular formula C24H33F3N2OS and a molecular weight of 454.60 g/mol. Its IUPAC name is [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide.

Molecular Properties

Compound Name[(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide
PubChem CID145176329
Molecular FormulaC24H33F3N2OS
Molecular Weight454.60 g/mol
Exact Mass454.23
IUPAC Name[(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide
SMILESCC/C=C\c1ccccc1.CSCCN1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1
InChIInChI=1S/C14H21F3N2OS.C10H12/c1-21-5-4-18-8-13(9-18)6-11(7-13)19(10-2-3-10)12(20)14(15,16)17;1-2-3-7-10-8-5-4-6-9-10/h10-11H,2-9H2,1H3;3-9H,2H2,1H3/b;7-3-
InChIKeyVMVRMHKHQCXODP-KEAXFFGOSA-N
XLogP5.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]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)ethanesulfonamide
CID 139481646
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
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
2,2,2-trifluoro-N-[2-(2-methylsulfonylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 122648965
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-(2-chloro-2-azaspiro[3.3]heptan-6-yl)-2,2,2-trifluoro-N-(2-phenylcyclopropyl)acetamide
CID 132137899
2,2,2-trifluoro-N-[2-(2-hydroxy-2-methylpropyl)-2-azaspiro[3.3]heptan-6-yl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]acetamide
CID 139465163
[(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-hydroxyethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide
CID 142338706
N-[2-(2-aminosulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]-N-cyclopropyl-2,2,2-trifluoroacetamide;[(Z)-but-1-enyl]benzene
CID 142338714
[(Z)-but-1-enyl]benzene;tert-butyl 6-[cyclopropyl-(2,2,2-trifluoroacetyl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 142338717

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide?
The IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide (CID 145176329) is [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide.
What is the SMILES notation for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide?
The canonical SMILES for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide is CC/C=C\c1ccccc1.CSCCN1CC2(CC(N(C(=O)C(F)(F)F)C3CC3)C2)C1.
What is the InChIKey of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide?
The InChIKey is VMVRMHKHQCXODP-KEAXFFGOSA-N. The full InChI is InChI=1S/C14H21F3N2OS.C10H12/c1-21-5-4-18-8-13(9-18)6-11(7-13)19(10-2-3-10)12(20)14(15,16)17;1-2-3-7-10-8-5-4-6-9-10/h10-11H,2-9H2,1H3;3-9H,2H2,1H3/b;7-3-.
What are the key properties of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide?
[(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide has a molecular weight of 454.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2,2,2-trifluoro-N-[2-(2-methylsulfanylethyl)-2-azaspiro[3.3]heptan-6-yl]acetamide is sourced from PubChem (CID 145176329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).