4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide

C22H21Cl2FN4O3 — CID 90380886

IUPAC4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)cc1Cl
InChIInChI=1S/C22H21Cl2FN4O3/c1-13-2-3-15(9-17(13)23)27-21(31)29-6-4-22(25,5-7-29)20-18(24)8-14(11-26-20)19-10-16(12-30)32-28-19/h2-3,8-11,30H,4-7,12H2,1H3,(H,27,31)
InChIKeyNYBQIHCOXXSLRH-UHFFFAOYSA-N
MW479.34 g/mol
LogP5.34
Rot. Bonds4

About 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide

4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide (PubChem CID 90380886) has the molecular formula C22H21Cl2FN4O3 and a molecular weight of 479.34 g/mol. Its IUPAC name is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide
PubChem CID90380886
Molecular FormulaC22H21Cl2FN4O3
Molecular Weight479.34 g/mol
Exact Mass478.10
IUPAC Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)cc1Cl
InChIInChI=1S/C22H21Cl2FN4O3/c1-13-2-3-15(9-17(13)23)27-21(31)29-6-4-22(25,5-7-29)20-18(24)8-14(11-26-20)19-10-16(12-30)32-28-19/h2-3,8-11,30H,4-7,12H2,1H3,(H,27,31)
InChIKeyNYBQIHCOXXSLRH-UHFFFAOYSA-N
XLogP5.34
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide (CID 90380886) is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)cc1Cl.
What is the InChIKey of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide?
The InChIKey is NYBQIHCOXXSLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN4O3/c1-13-2-3-15(9-17(13)23)27-21(31)29-6-4-22(25,5-7-29)20-18(24)8-14(11-26-20)19-10-16(12-30)32-28-19/h2-3,8-11,30H,4-7,12H2,1H3,(H,27,31).
What are the key properties of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide?
4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide has a molecular weight of 479.34 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(3-chloro-4-methylphenyl)-4-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 90380886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).