3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide

C22H18ClFN4O2 — CID 71837386

IUPAC3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide
SMILESCc1cnn(Cc2nc(-c3ccc(NC(=O)c4ccc(F)c(Cl)c4)cc3)oc2C)c1
InChIInChI=1S/C22H18ClFN4O2/c1-13-10-25-28(11-13)12-20-14(2)30-22(27-20)15-3-6-17(7-4-15)26-21(29)16-5-8-19(24)18(23)9-16/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyXOKVJJYLTRIZJT-UHFFFAOYSA-N
MW424.86 g/mol
LogP5.25
Rot. Bonds5

About 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide

3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide (PubChem CID 71837386) has the molecular formula C22H18ClFN4O2 and a molecular weight of 424.86 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide
PubChem CID71837386
Molecular FormulaC22H18ClFN4O2
Molecular Weight424.86 g/mol
Exact Mass424.11
IUPAC Name3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide
SMILESCc1cnn(Cc2nc(-c3ccc(NC(=O)c4ccc(F)c(Cl)c4)cc3)oc2C)c1
InChIInChI=1S/C22H18ClFN4O2/c1-13-10-25-28(11-13)12-20-14(2)30-22(27-20)15-3-6-17(7-4-15)26-21(29)16-5-8-19(24)18(23)9-16/h3-11H,12H2,1-2H3,(H,26,29)
InChIKeyXOKVJJYLTRIZJT-UHFFFAOYSA-N
XLogP5.25
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.86
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide (CID 71837386) is 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide is Cc1cnn(Cc2nc(-c3ccc(NC(=O)c4ccc(F)c(Cl)c4)cc3)oc2C)c1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide?
The InChIKey is XOKVJJYLTRIZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O2/c1-13-10-25-28(11-13)12-20-14(2)30-22(27-20)15-3-6-17(7-4-15)26-21(29)16-5-8-19(24)18(23)9-16/h3-11H,12H2,1-2H3,(H,26,29).
What are the key properties of 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide?
3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide has a molecular weight of 424.86 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[4-[5-methyl-4-[(4-methylpyrazol-1-yl)methyl]-1,3-oxazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 71837386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).