5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid

C15H21F2N3O2 — CID 166267910

IUPAC5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCn1c(CN2CC(C(=O)O)CC(F)(F)C2)nc2c1CCCC2
InChIInChI=1S/C15H21F2N3O2/c1-19-12-5-3-2-4-11(12)18-13(19)8-20-7-10(14(21)22)6-15(16,17)9-20/h10H,2-9H2,1H3,(H,21,22)
InChIKeyAMAAAHLCOXGYFC-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.84
Rot. Bonds3

About 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid

5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 166267910) has the molecular formula C15H21F2N3O2 and a molecular weight of 313.35 g/mol. Its IUPAC name is 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid
PubChem CID166267910
Molecular FormulaC15H21F2N3O2
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid
SMILESCn1c(CN2CC(C(=O)O)CC(F)(F)C2)nc2c1CCCC2
InChIInChI=1S/C15H21F2N3O2/c1-19-12-5-3-2-4-11(12)18-13(19)8-20-7-10(14(21)22)6-15(16,17)9-20/h10H,2-9H2,1H3,(H,21,22)
InChIKeyAMAAAHLCOXGYFC-UHFFFAOYSA-N
XLogP1.84
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid (CID 166267910) is 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid is Cn1c(CN2CC(C(=O)O)CC(F)(F)C2)nc2c1CCCC2.
What is the InChIKey of 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is AMAAAHLCOXGYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3O2/c1-19-12-5-3-2-4-11(12)18-13(19)8-20-7-10(14(21)22)6-15(16,17)9-20/h10H,2-9H2,1H3,(H,21,22).
What are the key properties of 5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 313.35 g/mol, XLogP of 1.84, 3 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-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166267910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).