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

C18H27F3N4O2 — CID 67112032

IUPAC4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(CCC(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)6-3-15-13-25(12-11-23-7-1-2-8-23)16(22-15)14-4-9-24(10-5-14)17(26)27/h13-14H,1-12H2,(H,26,27)
InChIKeyMQHMMFKDUFFDMT-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.33
Rot. Bonds6

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

4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 67112032) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid
PubChem CID67112032
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Name4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2nc(CCC(F)(F)F)cn2CCN2CCCC2)CC1
InChIInChI=1S/C18H27F3N4O2/c19-18(20,21)6-3-15-13-25(12-11-23-7-1-2-8-23)16(22-15)14-4-9-24(10-5-14)17(26)27/h13-14H,1-12H2,(H,26,27)
InChIKeyMQHMMFKDUFFDMT-UHFFFAOYSA-N
XLogP3.33
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-1-carboxylic acid?
The IUPAC name of 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid (CID 67112032) is 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2nc(CCC(F)(F)F)cn2CCN2CCCC2)CC1.
What is the InChIKey of 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid?
The InChIKey is MQHMMFKDUFFDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c19-18(20,21)6-3-15-13-25(12-11-23-7-1-2-8-23)16(22-15)14-4-9-24(10-5-14)17(26)27/h13-14H,1-12H2,(H,26,27).
What are the key properties of 4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid?
4-[1-(2-pyrrolidin-1-ylethyl)-4-(3,3,3-trifluoropropyl)imidazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-1-carboxylic acid is sourced from PubChem (CID 67112032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).