1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

C20H19FN2O3 — CID 56915565

IUPAC1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
SMILESN#Cc1ccccc1CN1CCC(Oc2cccc(F)c2)(C(=O)O)CC1
InChIInChI=1S/C20H19FN2O3/c21-17-6-3-7-18(12-17)26-20(19(24)25)8-10-23(11-9-20)14-16-5-2-1-4-15(16)13-22/h1-7,12H,8-11,14H2,(H,24,25)
InChIKeyWALZCRUFTQUCQC-UHFFFAOYSA-N
MW354.38 g/mol
LogP3.20
Rot. Bonds5

About 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid

1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid (PubChem CID 56915565) has the molecular formula C20H19FN2O3 and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
PubChem CID56915565
Molecular FormulaC20H19FN2O3
Molecular Weight354.38 g/mol
Exact Mass354.14
IUPAC Name1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid
SMILESN#Cc1ccccc1CN1CCC(Oc2cccc(F)c2)(C(=O)O)CC1
InChIInChI=1S/C20H19FN2O3/c21-17-6-3-7-18(12-17)26-20(19(24)25)8-10-23(11-9-20)14-16-5-2-1-4-15(16)13-22/h1-7,12H,8-11,14H2,(H,24,25)
InChIKeyWALZCRUFTQUCQC-UHFFFAOYSA-N
XLogP3.20
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-fluorophenoxy)-1-[(E)-3-phenylprop-2-enyl]piperidine-4-carboxylic acid
CID 56907901
1-[(4-cyanophenyl)methyl]-4-phenoxypiperidine-4-carboxylic acid
CID 56892141
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70719777
4-(3-fluorophenoxy)-1-pyridin-4-ylpiperidine-4-carboxylic acid
CID 56891308
1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63289555
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
4-(3-fluorophenoxy)-1-[(2S)-oxolane-2-carbonyl]piperidine-4-carboxylic acid
CID 56885496
2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 82163978
3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324750
2-[(4,4-dimethylpiperidin-1-yl)methyl]benzonitrile;3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 144675527
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid (CID 56915565) is 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid is N#Cc1ccccc1CN1CCC(Oc2cccc(F)c2)(C(=O)O)CC1.
What is the InChIKey of 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid?
The InChIKey is WALZCRUFTQUCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O3/c21-17-6-3-7-18(12-17)26-20(19(24)25)8-10-23(11-9-20)14-16-5-2-1-4-15(16)13-22/h1-7,12H,8-11,14H2,(H,24,25).
What are the key properties of 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid?
1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid has a molecular weight of 354.38 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyanophenyl)methyl]-4-(3-fluorophenoxy)piperidine-4-carboxylic acid is sourced from PubChem (CID 56915565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).