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

C21H16ClFN4O2 — CID 71837438

IUPAC3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide
SMILESCc1oc(-c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)nc1Cn1cccn1
InChIInChI=1S/C21H16ClFN4O2/c1-13-19(12-27-10-2-9-24-27)26-21(29-13)14-3-6-16(7-4-14)25-20(28)15-5-8-18(23)17(22)11-15/h2-11H,12H2,1H3,(H,25,28)
InChIKeyRGWKSKSFELKQHM-UHFFFAOYSA-N
MW410.84 g/mol
LogP4.94
Rot. Bonds5

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

3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide (PubChem CID 71837438) has the molecular formula C21H16ClFN4O2 and a molecular weight of 410.84 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide
PubChem CID71837438
Molecular FormulaC21H16ClFN4O2
Molecular Weight410.84 g/mol
Exact Mass410.09
IUPAC Name3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide
SMILESCc1oc(-c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)nc1Cn1cccn1
InChIInChI=1S/C21H16ClFN4O2/c1-13-19(12-27-10-2-9-24-27)26-21(29-13)14-3-6-16(7-4-14)25-20(28)15-5-8-18(23)17(22)11-15/h2-11H,12H2,1H3,(H,25,28)
InChIKeyRGWKSKSFELKQHM-UHFFFAOYSA-N
XLogP4.94
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.84
LogP ≤ 54.94
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-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide (CID 71837438) is 3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide is Cc1oc(-c2ccc(NC(=O)c3ccc(F)c(Cl)c3)cc2)nc1Cn1cccn1.
What is the InChIKey of 3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide?
The InChIKey is RGWKSKSFELKQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O2/c1-13-19(12-27-10-2-9-24-27)26-21(29-13)14-3-6-16(7-4-14)25-20(28)15-5-8-18(23)17(22)11-15/h2-11H,12H2,1H3,(H,25,28).
What are the key properties of 3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide?
3-chloro-4-fluoro-N-[4-[5-methyl-4-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide has a molecular weight of 410.84 g/mol, XLogP of 4.94, 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-(pyrazol-1-ylmethyl)-1,3-oxazol-2-yl]phenyl]benzamide is sourced from PubChem (CID 71837438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).