3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid

C17H18FN3O2 — CID 56880486

IUPAC3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCCN(c2ncccn2)C1
InChIInChI=1S/C17H18FN3O2/c18-14-6-2-1-5-13(14)11-17(15(22)23)7-3-10-21(12-17)16-19-8-4-9-20-16/h1-2,4-6,8-9H,3,7,10-12H2,(H,22,23)
InChIKeyDCGQUDGUSLJEEE-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.53
Rot. Bonds4

About 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid

3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid (PubChem CID 56880486) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid
PubChem CID56880486
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccccc2F)CCCN(c2ncccn2)C1
InChIInChI=1S/C17H18FN3O2/c18-14-6-2-1-5-13(14)11-17(15(22)23)7-3-10-21(12-17)16-19-8-4-9-20-16/h1-2,4-6,8-9H,3,7,10-12H2,(H,22,23)
InChIKeyDCGQUDGUSLJEEE-UHFFFAOYSA-N
XLogP2.53
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid (CID 56880486) is 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid is O=C(O)C1(Cc2ccccc2F)CCCN(c2ncccn2)C1.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid?
The InChIKey is DCGQUDGUSLJEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-14-6-2-1-5-13(14)11-17(15(22)23)7-3-10-21(12-17)16-19-8-4-9-20-16/h1-2,4-6,8-9H,3,7,10-12H2,(H,22,23).
What are the key properties of 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid?
3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-1-pyrimidin-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 56880486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).