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

C24H33F3N2O4 — CID 135351326

IUPAC3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CCC(NCCC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O2.C2HF3O2/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;3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);(H,6,7)/b17-14+;
InChIKeyMQWOCQGNHFNYDX-KLSJZZFUSA-N
MW470.53 g/mol
LogP4.47
Rot. Bonds9

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

3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 135351326) has the molecular formula C24H33F3N2O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID135351326
Molecular FormulaC24H33F3N2O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCC/C(=C\c1ccccc1)C1CC1NC1CCC(NCCC(=O)O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O2.C2HF3O2/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;3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);(H,6,7)/b17-14+;
InChIKeyMQWOCQGNHFNYDX-KLSJZZFUSA-N
XLogP4.47
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 135351326) is 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CC/C(=C\c1ccccc1)C1CC1NC1CCC(NCCC(=O)O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MQWOCQGNHFNYDX-KLSJZZFUSA-N. The full InChI is InChI=1S/C22H32N2O2.C2HF3O2/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;3-2(4,5)1(6)7/h3-7,14,18-21,23-24H,2,8-13,15H2,1H3,(H,25,26);(H,6,7)/b17-14+;.
What are the key properties of 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 470.53 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135351326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).