1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

C18H22FN3O3 — CID 56912073

IUPAC1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
SMILESCCn1ccnc1CN1CCC(Oc2ccccc2F)(C(=O)O)CC1
InChIInChI=1S/C18H22FN3O3/c1-2-22-12-9-20-16(22)13-21-10-7-18(8-11-21,17(23)24)25-15-6-4-3-5-14(15)19/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,23,24)
InChIKeyMNHINQHFKMWXBW-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.54
Rot. Bonds6

About 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid

1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid (PubChem CID 56912073) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
PubChem CID56912073
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid
SMILESCCn1ccnc1CN1CCC(Oc2ccccc2F)(C(=O)O)CC1
InChIInChI=1S/C18H22FN3O3/c1-2-22-12-9-20-16(22)13-21-10-7-18(8-11-21,17(23)24)25-15-6-4-3-5-14(15)19/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,23,24)
InChIKeyMNHINQHFKMWXBW-UHFFFAOYSA-N
XLogP2.54
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid (CID 56912073) is 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid is CCn1ccnc1CN1CCC(Oc2ccccc2F)(C(=O)O)CC1.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid?
The InChIKey is MNHINQHFKMWXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-2-22-12-9-20-16(22)13-21-10-7-18(8-11-21,17(23)24)25-15-6-4-3-5-14(15)19/h3-6,9,12H,2,7-8,10-11,13H2,1H3,(H,23,24).
What are the key properties of 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid?
1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid has a molecular weight of 347.39 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-fluorophenoxy)piperidine-4-carboxylic acid is sourced from PubChem (CID 56912073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).