[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol

C29H43F6N3O4S — CID 142338704

IUPAC[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.CC/C=C\c1ccccc1.COCCSNCCN1CC2(CC(NC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3OS.C10H12.C3H3F3O.C2HF3O2/c1-18-6-7-19-15-4-5-17-10-14(11-17)8-13(9-14)16-12-2-3-12;1-2-3-7-10-8-5-4-6-9-10;1-2(7)3(4,5)6;3-2(4,5)1(6)7/h12-13,15-16H,2-11H2,1H3;3-9H,2H2,1H3;7H,1H2;(H,6,7)/b;7-3-;;
InChIKeyUXOQIMYTLWUNDP-FDFAOGBNSA-N
MW643.74 g/mol
LogP6.45
Rot. Bonds11

About [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol

[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol (PubChem CID 142338704) has the molecular formula C29H43F6N3O4S and a molecular weight of 643.74 g/mol. Its IUPAC name is [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol.

Molecular Properties

Compound Name[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol
PubChem CID142338704
Molecular FormulaC29H43F6N3O4S
Molecular Weight643.74 g/mol
Exact Mass643.29
IUPAC Name[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol
SMILESC=C(O)C(F)(F)F.CC/C=C\c1ccccc1.COCCSNCCN1CC2(CC(NC3CC3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H27N3OS.C10H12.C3H3F3O.C2HF3O2/c1-18-6-7-19-15-4-5-17-10-14(11-17)8-13(9-14)16-12-2-3-12;1-2-3-7-10-8-5-4-6-9-10;1-2(7)3(4,5)6;3-2(4,5)1(6)7/h12-13,15-16H,2-11H2,1H3;3-9H,2H2,1H3;7H,1H2;(H,6,7)/b;7-3-;;
InChIKeyUXOQIMYTLWUNDP-FDFAOGBNSA-N
XLogP6.45
TPSA94.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 56.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethyl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 139465153
N-ethyl-2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 139465155
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;bis(2,2,2-trifluoroacetic acid)
CID 139465157
[2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]-3-(2,2,2-trifluoroacetyl)oxypropyl] 2,2,2-trifluoroacetate
CID 139465158
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 139465159
2-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 139465161
2-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]ethanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 139465164
[(Z)-but-1-enyl]benzene;1-[6-(cyclopropylamino)-2-azaspiro[3.3]heptan-2-yl]-2-methylpropan-2-ol;bis(2,2,2-trifluoroacetic acid)
CID 142338713
2-(2-aminoethyl)-N-cyclopropyl-2-azaspiro[3.3]heptan-6-amine;[(Z)-but-1-enyl]benzene;2,2-difluoropropane;ethane;methanol;2,2,2-trifluoroacetic acid
CID 142338741
[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(cyclopropylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;methanol;2,2,2-trifluoroacetic acid;1,1,1-trifluoroethane
CID 142338743

Frequently Asked Questions

What is the IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?
The IUPAC name of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol (CID 142338704) is [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol.
What is the SMILES notation for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?
The canonical SMILES for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol is C=C(O)C(F)(F)F.CC/C=C\c1ccccc1.COCCSNCCN1CC2(CC(NC3CC3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?
The InChIKey is UXOQIMYTLWUNDP-FDFAOGBNSA-N. The full InChI is InChI=1S/C14H27N3OS.C10H12.C3H3F3O.C2HF3O2/c1-18-6-7-19-15-4-5-17-10-14(11-17)8-13(9-14)16-12-2-3-12;1-2-3-7-10-8-5-4-6-9-10;1-2(7)3(4,5)6;3-2(4,5)1(6)7/h12-13,15-16H,2-11H2,1H3;3-9H,2H2,1H3;7H,1H2;(H,6,7)/b;7-3-;;.
What are the key properties of [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol?
[(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol has a molecular weight of 643.74 g/mol, XLogP of 6.45, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-but-1-enyl]benzene;N-cyclopropyl-2-[2-(2-methoxyethylsulfanylamino)ethyl]-2-azaspiro[3.3]heptan-6-amine;2,2,2-trifluoroacetic acid;3,3,3-trifluoroprop-1-en-2-ol is sourced from PubChem (CID 142338704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).