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

C18H12ClF2N3O4 — CID 71526419

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C
InChIInChI=1S/C18H12ClF2N3O4/c1-8-9(2)28-24-16(8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13/h3-7H,1-2H3,(H,22,23,25)
InChIKeyOSNYTRXXGXVIBG-UHFFFAOYSA-N
MW407.76 g/mol
LogP4.58
Rot. Bonds3

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide (PubChem CID 71526419) has the molecular formula C18H12ClF2N3O4 and a molecular weight of 407.76 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
PubChem CID71526419
Molecular FormulaC18H12ClF2N3O4
Molecular Weight407.76 g/mol
Exact Mass407.05
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
SMILESCc1onc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C
InChIInChI=1S/C18H12ClF2N3O4/c1-8-9(2)28-24-16(8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13/h3-7H,1-2H3,(H,22,23,25)
InChIKeyOSNYTRXXGXVIBG-UHFFFAOYSA-N
XLogP4.58
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.76
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide (CID 71526419) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide is Cc1onc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1C.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
The InChIKey is OSNYTRXXGXVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O4/c1-8-9(2)28-24-16(8)17(25)23-15-4-3-10(7-22-15)11-5-13-14(6-12(11)19)27-18(20,21)26-13/h3-7H,1-2H3,(H,22,23,25).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide has a molecular weight of 407.76 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-4,5-dimethyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 71526419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).