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

C23H24ClFN4O3 — CID 90380930

IUPAC4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)cc1C
InChIInChI=1S/C23H24ClFN4O3/c1-14-3-4-17(9-15(14)2)28-22(31)29-7-5-23(25,6-8-29)21-18(24)10-16(11-26-21)20-19(12-30)27-13-32-20/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,28,31)
InChIKeyDGKYBIHTSNIQAE-UHFFFAOYSA-N
MW458.92 g/mol
LogP4.99
Rot. Bonds4

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

4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide (PubChem CID 90380930) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide
PubChem CID90380930
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)cc1C
InChIInChI=1S/C23H24ClFN4O3/c1-14-3-4-17(9-15(14)2)28-22(31)29-7-5-23(25,6-8-29)21-18(24)10-16(11-26-21)20-19(12-30)27-13-32-20/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,28,31)
InChIKeyDGKYBIHTSNIQAE-UHFFFAOYSA-N
XLogP4.99
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 54.99
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-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide (CID 90380930) is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide is Cc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)cc1C.
What is the InChIKey of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide?
The InChIKey is DGKYBIHTSNIQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-14-3-4-17(9-15(14)2)28-22(31)29-7-5-23(25,6-8-29)21-18(24)10-16(11-26-21)20-19(12-30)27-13-32-20/h3-4,9-11,13,30H,5-8,12H2,1-2H3,(H,28,31).
What are the key properties of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide?
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide has a molecular weight of 458.92 g/mol, XLogP of 4.99, 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-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-(3,4-dimethylphenyl)-4-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 90380930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).