butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate

C24H37F3N4O6 — CID 67954408

IUPACbutanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H31F3N4O2.C4H6O4/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-16(20(21,22)23)14-27(17)13-12-25-8-4-5-9-25;5-3(6)1-2-4(7)8/h14-15H,4-13H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYQLGDGNRJNQGMK-UHFFFAOYSA-N
MW534.58 g/mol
LogP4.05
Rot. Bonds7

About butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate

butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67954408) has the molecular formula C24H37F3N4O6 and a molecular weight of 534.58 g/mol. Its IUPAC name is butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67954408
Molecular FormulaC24H37F3N4O6
Molecular Weight534.58 g/mol
Exact Mass534.27
IUPAC Namebutanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/C20H31F3N4O2.C4H6O4/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-16(20(21,22)23)14-27(17)13-12-25-8-4-5-9-25;5-3(6)1-2-4(7)8/h14-15H,4-13H2,1-3H3;1-2H2,(H,5,6)(H,7,8)
InChIKeyYQLGDGNRJNQGMK-UHFFFAOYSA-N
XLogP4.05
TPSA125.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-(2-(pyrrolidin-1-yl)ethyl)-4-(3,3,3-trifluoropropyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67112062
tert-butyl 4-(4-(trifluoromethyl)-1-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67954292
Butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid
CID 67954460
4-[1-(2-Pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid
CID 67954461
tert-butyl 4-(5-(trifluoromethyl)-1-(2-pyrrolidin-1-ylethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 67955124
Tert-butyl 4-[1-(2-hydroxyethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 117867124
Tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(2,2,2-trifluoroethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 117867261
Tert-butyl 4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 118294854
Butanedioic acid;tert-butyl formate;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine
CID 174720549
Butanedioic acid;tert-butyl formate;1-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine
CID 174720598
tert-butyl 4-(4-methyl-1-(2-(pyrrolidin-1-yl)ethyl)-1H-imidazol-2-yl)piperidine-1-carboxylate
CID 117867391

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 67954408) is butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YQLGDGNRJNQGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2.C4H6O4/c1-19(2,3)29-18(28)26-10-6-15(7-11-26)17-24-16(20(21,22)23)14-27(17)13-12-25-8-4-5-9-25;5-3(6)1-2-4(7)8/h14-15H,4-13H2,1-3H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate?
butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67954408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).