5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

C16H16F3N3O2 — CID 166267907

IUPAC5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cnn(-c3cccc(F)c3)c2)CC(F)(F)C1
InChIInChI=1S/C16H16F3N3O2/c17-13-2-1-3-14(4-13)22-8-11(6-20-22)7-21-9-12(15(23)24)5-16(18,19)10-21/h1-4,6,8,12H,5,7,9-10H2,(H,23,24)
InChIKeyYSBGFQBAFOGNEX-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.55
Rot. Bonds4

About 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid

5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 166267907) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID166267907
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2cnn(-c3cccc(F)c3)c2)CC(F)(F)C1
InChIInChI=1S/C16H16F3N3O2/c17-13-2-1-3-14(4-13)22-8-11(6-20-22)7-21-9-12(15(23)24)5-16(18,19)10-21/h1-4,6,8,12H,5,7,9-10H2,(H,23,24)
InChIKeyYSBGFQBAFOGNEX-UHFFFAOYSA-N
XLogP2.55
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 125442464
(3aS,6aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138806025
N-[(3R)-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]pyrrolidin-3-yl]acetamide
CID 99954574
1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70755003
5,5-difluoro-1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 166267949
4-benzyl-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine;hydrochloride
CID 110170320
N-cyclopropyl-4-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperazine-2-carboxamide
CID 56909325
2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 154846007
(7S,9aR)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-7-(2-methylpropyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856270
(3R)-1-(2-amino-2-oxoethyl)-N-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxamide
CID 97151070
(5R)-9-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2-oxa-9-azaspiro[4.5]decane
CID 97210012
7-(cyclopropylmethyl)-2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72891380

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 166267907) is 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is O=C(O)C1CN(Cc2cnn(-c3cccc(F)c3)c2)CC(F)(F)C1.
What is the InChIKey of 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is YSBGFQBAFOGNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-13-2-1-3-14(4-13)22-8-11(6-20-22)7-21-9-12(15(23)24)5-16(18,19)10-21/h1-4,6,8,12H,5,7,9-10H2,(H,23,24).
What are the key properties of 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 339.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166267907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).