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

C20H29F3N4O6 — CID 67954460

IUPACbutanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)CCC(=O)O.O=C(O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C16H23F3N4O2.C4H6O4/c17-16(18,19)13-11-23(10-9-21-5-1-2-6-21)14(20-13)12-3-7-22(8-4-12)15(24)25;5-3(6)1-2-4(7)8/h11-12H,1-10H2,(H,24,25);1-2H2,(H,5,6)(H,7,8)
InChIKeyYDELGYBKKVGYJC-UHFFFAOYSA-N
MW478.47 g/mol
LogP2.79
Rot. Bonds7

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

butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67954460) has the molecular formula C20H29F3N4O6 and a molecular weight of 478.47 g/mol. Its IUPAC name is butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Namebutanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID67954460
Molecular FormulaC20H29F3N4O6
Molecular Weight478.47 g/mol
Exact Mass478.20
IUPAC Namebutanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)CCC(=O)O.O=C(O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C16H23F3N4O2.C4H6O4/c17-16(18,19)13-11-23(10-9-21-5-1-2-6-21)14(20-13)12-3-7-22(8-4-12)15(24)25;5-3(6)1-2-4(7)8/h11-12H,1-10H2,(H,24,25);1-2H2,(H,5,6)(H,7,8)
InChIKeyYDELGYBKKVGYJC-UHFFFAOYSA-N
XLogP2.79
TPSA136.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.47
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The IUPAC name of butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid (CID 67954460) is butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid is O=C(O)CCC(=O)O.O=C(O)N1CCC(c2nc(C(F)(F)F)cn2CCN2CCCC2)CC1.
What is the InChIKey of butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is YDELGYBKKVGYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2.C4H6O4/c17-16(18,19)13-11-23(10-9-21-5-1-2-6-21)14(20-13)12-3-7-22(8-4-12)15(24)25;5-3(6)1-2-4(7)8/h11-12H,1-10H2,(H,24,25);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid?
butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 478.47 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;4-[1-(2-pyrrolidin-1-ylethyl)-4-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67954460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).