3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

C26H34F6N2O6 — CID 122640997

IUPAC3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O2.2C2HF3O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26;2*3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);2*(H,6,7)/b17-14+;;/t18?,19?,20-,21+;;/m0../s1
InChIKeyXAYPSPZQXDPDQQ-UFKJTDAFSA-N
MW584.55 g/mol
LogP5.10
Rot. Bonds9

About 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 122640997) has the molecular formula C26H34F6N2O6 and a molecular weight of 584.55 g/mol. Its IUPAC name is 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID122640997
Molecular FormulaC26H34F6N2O6
Molecular Weight584.55 g/mol
Exact Mass584.23
IUPAC Name3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O2.2C2HF3O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26;2*3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);2*(H,6,7)/b17-14+;;/t18?,19?,20-,21+;;/m0../s1
InChIKeyXAYPSPZQXDPDQQ-UFKJTDAFSA-N
XLogP5.10
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Launch Full Analysis

Related Compounds

3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 122640998
3-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 156019497
Propionic acid, 3-(alpha-methyl-m-trifluoromethylphenethylamino)-
CID 3056725
3-[4,4-Bis(4-fluorophenyl)butylamino]propanoic acid
CID 19776438
1-Fluoro-6-[[[4-(methylamino)cyclohexyl]amino]methyl]-4-phenylcyclohexa-2,4-diene-1-carbonitrile;2,2,2-trifluoroacetic acid
CID 69165668
4-N-[[6-fluoro-3-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]-1-N-methylcyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 87727902
1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 122640930
2,2-dimethyl-3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640956
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
4-[[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]butanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122641004
2-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 122641076

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 122640997) is 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCCC(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XAYPSPZQXDPDQQ-UFKJTDAFSA-N. The full InChI is InChI=1S/C22H32N2O2.2C2HF3O2/c1-2-17(14-16-6-4-3-5-7-16)20-15-21(20)24-19-10-8-18(9-11-19)23-13-12-22(25)26;2*3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);2*(H,6,7)/b17-14+;;/t18?,19?,20-,21+;;/m0../s1.
What are the key properties of 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.55 g/mol, XLogP of 5.10, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[(1R,2S)-2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 122640997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).