4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)

C23H33F9N4O7 — CID 157498564

IUPAC4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)
SMILESCOCCc1cn(CCN2CCCC2)c(C2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.3C2HF3O2/c1-22-13-6-16-14-21(12-11-20-9-2-3-10-20)17(19-16)15-4-7-18-8-5-15;3*3-2(4,5)1(6)7/h14-15,18H,2-13H2,1H3;3*(H,6,7)
InChIKeyBYCZODHYQSQQML-UHFFFAOYSA-N
MW648.52 g/mol
LogP3.53
Rot. Bonds7

About 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)

4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 157498564) has the molecular formula C23H33F9N4O7 and a molecular weight of 648.52 g/mol. Its IUPAC name is 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID157498564
Molecular FormulaC23H33F9N4O7
Molecular Weight648.52 g/mol
Exact Mass648.22
IUPAC Name4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)
SMILESCOCCc1cn(CCN2CCCC2)c(C2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H30N4O.3C2HF3O2/c1-22-13-6-16-14-21(12-11-20-9-2-3-10-20)17(19-16)15-4-7-18-8-5-15;3*3-2(4,5)1(6)7/h14-15,18H,2-13H2,1H3;3*(H,6,7)
InChIKeyBYCZODHYQSQQML-UHFFFAOYSA-N
XLogP3.53
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.52
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) (CID 157498564) is 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) is COCCc1cn(CCN2CCCC2)c(C2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BYCZODHYQSQQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.3C2HF3O2/c1-22-13-6-16-14-21(12-11-20-9-2-3-10-20)17(19-16)15-4-7-18-8-5-15;3*3-2(4,5)1(6)7/h14-15,18H,2-13H2,1H3;3*(H,6,7).
What are the key properties of 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 648.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methoxyethyl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157498564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).