[4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

C20H31F3N4O2 — CID 174720606

IUPAC[4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ncc(C(F)(F)F)n2CCN2CCCC2)CC1
InChIInChI=1S/C20H31F3N4O2/c1-19(2,3)18(28)29-26-10-6-15(7-11-26)17-24-14-16(20(21,22)23)27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3
InChIKeyGRTCTWNYIABJTM-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.68
Rot. Bonds5

About [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174720606) has the molecular formula C20H31F3N4O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174720606
Molecular FormulaC20H31F3N4O2
Molecular Weight416.49 g/mol
Exact Mass416.24
IUPAC Name[4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(c2ncc(C(F)(F)F)n2CCN2CCCC2)CC1
InChIInChI=1S/C20H31F3N4O2/c1-19(2,3)18(28)29-26-10-6-15(7-11-26)17-24-14-16(20(21,22)23)27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3
InChIKeyGRTCTWNYIABJTM-UHFFFAOYSA-N
XLogP3.68
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174720606) is [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(c2ncc(C(F)(F)F)n2CCN2CCCC2)CC1.
What is the InChIKey of [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is GRTCTWNYIABJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2/c1-19(2,3)18(28)29-26-10-6-15(7-11-26)17-24-14-16(20(21,22)23)27(17)13-12-25-8-4-5-9-25/h14-15H,4-13H2,1-3H3.
What are the key properties of [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 416.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174720606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).