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)

C27H34F6N2O7S — CID 158617550

IUPAC1-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)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(=O)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N2O3S.2C2HF3O2/c1-3-18(9-17-7-5-4-6-8-17)21-10-22(21)24-19-11-23(12-19)15-25(16-23)13-20(26)14-29(2,27)28;2*3-2(4,5)1(6)7/h4-9,19,21-22,24H,3,10-16H2,1-2H3;2*(H,6,7)/b18-9+;;/t21-,22+;;/m0../s1
InChIKeyJKOGWCGKRHNCOQ-DQILEAMESA-N
MW644.63 g/mol
LogP3.80
Rot. Bonds9

About 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)

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) (PubChem CID 158617550) has the molecular formula C27H34F6N2O7S and a molecular weight of 644.63 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name1-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)
PubChem CID158617550
Molecular FormulaC27H34F6N2O7S
Molecular Weight644.63 g/mol
Exact Mass644.20
IUPAC Name1-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)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(=O)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32N2O3S.2C2HF3O2/c1-3-18(9-17-7-5-4-6-8-17)21-10-22(21)24-19-11-23(12-19)15-25(16-23)13-20(26)14-29(2,27)28;2*3-2(4,5)1(6)7/h4-9,19,21-22,24H,3,10-16H2,1-2H3;2*(H,6,7)/b18-9+;;/t21-,22+;;/m0../s1
InChIKeyJKOGWCGKRHNCOQ-DQILEAMESA-N
XLogP3.80
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.63
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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) 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;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
4-methyl-1-[6-[[(1S,2R)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 157768205
4-methyl-1-[6-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]-2-azaspiro[3.3]heptan-2-yl]pentan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 157768207
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
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
2-(3-ethylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159130859
2-(3-ethylsulfonylpropyl)-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 159130861
2-[3-(2-methoxyethylsulfonyl)propyl]-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159486023
2-[3-(2-methoxyethylsulfonyl)propyl]-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 159486025
2-(2,2-dimethyl-3-methylsulfonylpropyl)-N-[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]-2-azaspiro[3.3]heptan-6-amine;bis(2,2,2-trifluoroacetic acid)
CID 159799488
2-(2,2-dimethyl-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 159799490

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CC2(C1)CN(CC(=O)CS(C)(=O)=O)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is JKOGWCGKRHNCOQ-DQILEAMESA-N. The full InChI is InChI=1S/C23H32N2O3S.2C2HF3O2/c1-3-18(9-17-7-5-4-6-8-17)21-10-22(21)24-19-11-23(12-19)15-25(16-23)13-20(26)14-29(2,27)28;2*3-2(4,5)1(6)7/h4-9,19,21-22,24H,3,10-16H2,1-2H3;2*(H,6,7)/b18-9+;;/t21-,22+;;/m0../s1.
What are the key properties of 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)?
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) has a molecular weight of 644.63 g/mol, XLogP of 3.80, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158617550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).