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)

C28H38F6N2O6 — CID 122640956

IUPAC2,2-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)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(C)(C)C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N2O2.2C2HF3O2/c1-4-18(14-17-8-6-5-7-9-17)21-15-22(21)26-20-12-10-19(11-13-20)25-16-24(2,3)23(27)28;2*3-2(4,5)1(6)7/h5-9,14,19-22,25-26H,4,10-13,15-16H2,1-3H3,(H,27,28);2*(H,6,7)/b18-14+;;/t19?,20?,21-,22+;;/m0../s1
InChIKeyBTALUIVCACCNKC-BJQGYRDLSA-N
MW612.61 g/mol
LogP5.74
Rot. Bonds9

About 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)

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) (PubChem CID 122640956) has the molecular formula C28H38F6N2O6 and a molecular weight of 612.61 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2,2-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)
PubChem CID122640956
Molecular FormulaC28H38F6N2O6
Molecular Weight612.61 g/mol
Exact Mass612.26
IUPAC Name2,2-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)
SMILESCC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(C)(C)C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H36N2O2.2C2HF3O2/c1-4-18(14-17-8-6-5-7-9-17)21-15-22(21)26-20-12-10-19(11-13-20)25-16-24(2,3)23(27)28;2*3-2(4,5)1(6)7/h5-9,14,19-22,25-26H,4,10-13,15-16H2,1-3H3,(H,27,28);2*(H,6,7)/b18-14+;;/t19?,20?,21-,22+;;/m0../s1
InChIKeyBTALUIVCACCNKC-BJQGYRDLSA-N
XLogP5.74
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 55.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 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) 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
US10300051, Example 19
CID 118302887
US10300051, Example 20
CID 118302893
US10300051, Example 18
CID 118302925
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
3-[4-[(2,3-difluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290162
3-[4-[(3,4-difluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290225
3-[4-[(2,4-difluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 118290263
1-ethyl-2-[(E)-1-phenylprop-1-en-2-yl]-N-(piperidin-4-ylmethyl)cyclopropan-1-amine;2,2,2-trifluoroacetic acid
CID 122640930
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

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC/C(=C\c1ccccc1)[C@@H]1C[C@H]1NC1CCC(NCC(C)(C)C(=O)O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is BTALUIVCACCNKC-BJQGYRDLSA-N. The full InChI is InChI=1S/C24H36N2O2.2C2HF3O2/c1-4-18(14-17-8-6-5-7-9-17)21-15-22(21)26-20-12-10-19(11-13-20)25-16-24(2,3)23(27)28;2*3-2(4,5)1(6)7/h5-9,14,19-22,25-26H,4,10-13,15-16H2,1-3H3,(H,27,28);2*(H,6,7)/b18-14+;;/t19?,20?,21-,22+;;/m0../s1.
What are the key properties of 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)?
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) has a molecular weight of 612.61 g/mol, XLogP of 5.74, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 122640956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).