2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

C20H29F6N3O5 — CID 154887228

IUPAC2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CCC1CCCCN1CC1CCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.2C2HF3O2/c1-18-11-9-17-16(18)8-7-14-5-2-3-10-19(14)13-15-6-4-12-20-15;2*3-2(4,5)1(6)7/h9,11,14-15H,2-8,10,12-13H2,1H3;2*(H,6,7)
InChIKeyCVRXCZBAMZACJA-UHFFFAOYSA-N
MW505.46 g/mol
LogP3.65
Rot. Bonds5

About 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)

2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154887228) has the molecular formula C20H29F6N3O5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154887228
Molecular FormulaC20H29F6N3O5
Molecular Weight505.46 g/mol
Exact Mass505.20
IUPAC Name2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccnc1CCC1CCCCN1CC1CCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H27N3O.2C2HF3O2/c1-18-11-9-17-16(18)8-7-14-5-2-3-10-19(14)13-15-6-4-12-20-15;2*3-2(4,5)1(6)7/h9,11,14-15H,2-8,10,12-13H2,1H3;2*(H,6,7)
InChIKeyCVRXCZBAMZACJA-UHFFFAOYSA-N
XLogP3.65
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-(1-methylimidazol-2-yl)-5-(oxolan-2-yl)pentan-3-one
CID 115811846
(3S,3aR,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3-morpholin-4-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
CID 127022532
N-[(3S,3aS,7aS)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]cyclopropanecarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155851293
4-(cyclopropylmethyl)-7-[(1-methylimidazol-2-yl)methyl]-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155855425
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[2-(1-methylimidazol-2-yl)ethyl]piperidine
CID 70770431
[2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 70756795
5-[[2-[2-(1-methylimidazol-2-yl)ethyl]piperidin-1-yl]methyl]-3-(4-methylphenyl)-1,2-oxazole
CID 70756651
2-[2-(1-methylimidazol-2-yl)ethyl]-1-[(1-phenylpyrazol-4-yl)methyl]piperidine
CID 70732316
N-[(1-methylimidazol-2-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 61039260
[(2S)-1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]methanol
CID 112734020
1-methyl-2-[2-(oxiran-2-yl)ethyl]imidazole
CID 115410560
1-[1-(oxolan-2-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79545987

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) (CID 154887228) is 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is Cn1ccnc1CCC1CCCCN1CC1CCCO1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CVRXCZBAMZACJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.2C2HF3O2/c1-18-11-9-17-16(18)8-7-14-5-2-3-10-19(14)13-15-6-4-12-20-15;2*3-2(4,5)1(6)7/h9,11,14-15H,2-8,10,12-13H2,1H3;2*(H,6,7).
What are the key properties of 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid)?
2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 505.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methylimidazol-2-yl)ethyl]-1-(oxolan-2-ylmethyl)piperidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154887228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).