N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide

C24H15ClF2N2O4 — CID 90393720

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)oc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C24H15ClF2N2O4/c1-13-21(31-23(28-13)15-5-3-2-4-6-15)22(30)29-16-9-7-14(8-10-16)17-11-19-20(12-18(17)25)33-24(26,27)32-19/h2-12H,1H3,(H,29,30)
InChIKeyJOLZZIHZQSLKJO-UHFFFAOYSA-N
MW468.84 g/mol
LogP6.54
Rot. Bonds4

About N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide (PubChem CID 90393720) has the molecular formula C24H15ClF2N2O4 and a molecular weight of 468.84 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
PubChem CID90393720
Molecular FormulaC24H15ClF2N2O4
Molecular Weight468.84 g/mol
Exact Mass468.07
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)oc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1
InChIInChI=1S/C24H15ClF2N2O4/c1-13-21(31-23(28-13)15-5-3-2-4-6-15)22(30)29-16-9-7-14(8-10-16)17-11-19-20(12-18(17)25)33-24(26,27)32-19/h2-12H,1H3,(H,29,30)
InChIKeyJOLZZIHZQSLKJO-UHFFFAOYSA-N
XLogP6.54
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.84
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide (CID 90393720) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide is Cc1nc(-c2ccccc2)oc1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
The InChIKey is JOLZZIHZQSLKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF2N2O4/c1-13-21(31-23(28-13)15-5-3-2-4-6-15)22(30)29-16-9-7-14(8-10-16)17-11-19-20(12-18(17)25)33-24(26,27)32-19/h2-12H,1H3,(H,29,30).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide has a molecular weight of 468.84 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 90393720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).