2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid

C23H31ClFN3O4 — CID 71015614

IUPAC2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCCCCC1(CCCC)CC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CCN1C(=O)O
InChIInChI=1S/C23H31ClFN3O4/c1-3-5-7-22(8-6-4-2)15-23(25,9-10-28(22)21(30)31)20-18(24)11-16(13-26-20)19-12-17(14-29)32-27-19/h11-13,29H,3-10,14-15H2,1-2H3,(H,30,31)
InChIKeyFRNFDBWKFIRHPC-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.94
Rot. Bonds9

About 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid

2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid (PubChem CID 71015614) has the molecular formula C23H31ClFN3O4 and a molecular weight of 467.97 g/mol. Its IUPAC name is 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid
PubChem CID71015614
Molecular FormulaC23H31ClFN3O4
Molecular Weight467.97 g/mol
Exact Mass467.20
IUPAC Name2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid
SMILESCCCCC1(CCCC)CC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CCN1C(=O)O
InChIInChI=1S/C23H31ClFN3O4/c1-3-5-7-22(8-6-4-2)15-23(25,9-10-28(22)21(30)31)20-18(24)11-16(13-26-20)19-12-17(14-29)32-27-19/h11-13,29H,3-10,14-15H2,1-2H3,(H,30,31)
InChIKeyFRNFDBWKFIRHPC-UHFFFAOYSA-N
XLogP5.94
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid (CID 71015614) is 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid is CCCCC1(CCCC)CC(F)(c2ncc(-c3cc(CO)on3)cc2Cl)CCN1C(=O)O.
What is the InChIKey of 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
The InChIKey is FRNFDBWKFIRHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClFN3O4/c1-3-5-7-22(8-6-4-2)15-23(25,9-10-28(22)21(30)31)20-18(24)11-16(13-26-20)19-12-17(14-29)32-27-19/h11-13,29H,3-10,14-15H2,1-2H3,(H,30,31).
What are the key properties of 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid?
2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid has a molecular weight of 467.97 g/mol, XLogP of 5.94, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 71015614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).