2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

C28H38F6N2O6S — CID 158196419

IUPAC2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NC1CC2(C1)CN(CC(C)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N2O2S.2C2HF3O2/c1-4-20(10-19-8-6-5-7-9-19)22-11-23(22)25-21-12-24(13-21)16-26(17-24)14-18(2)15-29(3,27)28;2*3-2(4,5)1(6)7/h5-10,18,21-23,25H,4,11-17H2,1-3H3;2*(H,6,7)/b20-10+;;/t18?,22-,23+;;/m1../s1
InChIKeyJJCLGJQANHZKBZ-GQDQGCEESA-N
MW644.68 g/mol
LogP4.87
Rot. Bonds9

About 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)

2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 158196419) has the molecular formula C28H38F6N2O6S and a molecular weight of 644.68 g/mol. Its IUPAC name is 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID158196419
Molecular FormulaC28H38F6N2O6S
Molecular Weight644.68 g/mol
Exact Mass644.24
IUPAC Name2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NC1CC2(C1)CN(CC(C)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N2O2S.2C2HF3O2/c1-4-20(10-19-8-6-5-7-9-19)22-11-23(22)25-21-12-24(13-21)16-26(17-24)14-18(2)15-29(3,27)28;2*3-2(4,5)1(6)7/h5-10,18,21-23,25H,4,11-17H2,1-3H3;2*(H,6,7)/b20-10+;;/t18?,22-,23+;;/m1../s1
InChIKeyJJCLGJQANHZKBZ-GQDQGCEESA-N
XLogP4.87
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.68
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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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
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
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;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
[(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
[(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
2,2-dimethyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 157290438
1-methylsulfonyl-3-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 158617550
1-methylsulfonyl-3-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]propan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 158617551

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) (CID 158196419) is 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@H]1C[C@@H]1NC1CC2(C1)CN(CC(C)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JJCLGJQANHZKBZ-GQDQGCEESA-N. The full InChI is InChI=1S/C24H36N2O2S.2C2HF3O2/c1-4-20(10-19-8-6-5-7-9-19)22-11-23(22)25-21-12-24(13-21)16-26(17-24)14-18(2)15-29(3,27)28;2*3-2(4,5)1(6)7/h5-10,18,21-23,25H,4,11-17H2,1-3H3;2*(H,6,7)/b20-10+;;/t18?,22-,23+;;/m1../s1.
What are the key properties of 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)?
2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 644.68 g/mol, XLogP of 4.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-methylsulfonylpropyl)-N-[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158196419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).