3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid

C22H22FN5O4 — CID 25123509

IUPAC3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-n1nccn1
InChIInChI=1S/C22H22FN5O4/c1-14-2-3-15(13-32-20-7-5-17(23)11-24-20)12-27(14)21(29)18-10-16(22(30)31)4-6-19(18)28-25-8-9-26-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,30,31)/t14-,15-/m1/s1
InChIKeyGQCGSCPIPUSUBF-HUUCEWRRSA-N
MW439.45 g/mol
LogP2.82
Rot. Bonds6

About 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid

3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid (PubChem CID 25123509) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid.

Molecular Properties

Compound Name3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid
PubChem CID25123509
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid
SMILESC[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-n1nccn1
InChIInChI=1S/C22H22FN5O4/c1-14-2-3-15(13-32-20-7-5-17(23)11-24-20)12-27(14)21(29)18-10-16(22(30)31)4-6-19(18)28-25-8-9-26-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,30,31)/t14-,15-/m1/s1
InChIKeyGQCGSCPIPUSUBF-HUUCEWRRSA-N
XLogP2.82
TPSA110.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid?
The IUPAC name of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid (CID 25123509) is 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid.
What is the SMILES notation for 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid?
The canonical SMILES for 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid is C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-n1nccn1.
What is the InChIKey of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid?
The InChIKey is GQCGSCPIPUSUBF-HUUCEWRRSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-14-2-3-15(13-32-20-7-5-17(23)11-24-20)12-27(14)21(29)18-10-16(22(30)31)4-6-19(18)28-25-8-9-26-28/h4-11,14-15H,2-3,12-13H2,1H3,(H,30,31)/t14-,15-/m1/s1.
What are the key properties of 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid?
3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid has a molecular weight of 439.45 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidine-1-carbonyl]-4-(triazol-2-yl)benzoic acid is sourced from PubChem (CID 25123509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).