4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)

C23H30F12N4O6 — CID 86666583

IUPAC4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)
SMILESFC(F)(F)CCc1cn(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/C17H27F3N4.3C2HF3O2/c18-17(19,20)6-3-15-13-24(12-11-23-9-1-2-10-23)16(22-15)14-4-7-21-8-5-14;3*3-2(4,5)1(6)7/h13-14,21H,1-12H2;3*(H,6,7)
InChIKeyXRCFVVXORBUHCE-UHFFFAOYSA-N
MW686.49 g/mol
LogP4.84
Rot. Bonds6

About 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)

4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 86666583) has the molecular formula C23H30F12N4O6 and a molecular weight of 686.49 g/mol. Its IUPAC name is 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)
PubChem CID86666583
Molecular FormulaC23H30F12N4O6
Molecular Weight686.49 g/mol
Exact Mass686.20
IUPAC Name4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)
SMILESFC(F)(F)CCc1cn(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/C17H27F3N4.3C2HF3O2/c18-17(19,20)6-3-15-13-24(12-11-23-9-1-2-10-23)16(22-15)14-4-7-21-8-5-14;3*3-2(4,5)1(6)7/h13-14,21H,1-12H2;3*(H,6,7)
InChIKeyXRCFVVXORBUHCE-UHFFFAOYSA-N
XLogP4.84
TPSA144.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.49
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) (CID 86666583) is 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) is FC(F)(F)CCc1cn(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-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is XRCFVVXORBUHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N4.3C2HF3O2/c18-17(19,20)6-3-15-13-24(12-11-23-9-1-2-10-23)16(22-15)14-4-7-21-8-5-14;3*3-2(4,5)1(6)7/h13-14,21H,1-12H2;3*(H,6,7).
What are the key properties of 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid)?
4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.49 g/mol, XLogP of 4.84, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 86666583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).