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

C18H11ClF3N3O4 — CID 123616539

IUPACN-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OCO4)cn2)c(C(F)(F)F)o1
InChIInChI=1S/C18H11ClF3N3O4/c1-8-24-15(16(29-8)18(20,21)22)17(26)25-14-3-2-9(6-23-14)10-4-12-13(5-11(10)19)28-7-27-12/h2-6H,7H2,1H3,(H,23,25,26)
InChIKeyAARVIIJOQCYJMF-UHFFFAOYSA-N
MW425.75 g/mol
LogP4.70
Rot. Bonds3

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

N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 123616539) has the molecular formula C18H11ClF3N3O4 and a molecular weight of 425.75 g/mol. Its IUPAC name is N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID123616539
Molecular FormulaC18H11ClF3N3O4
Molecular Weight425.75 g/mol
Exact Mass425.04
IUPAC NameN-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESCc1nc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OCO4)cn2)c(C(F)(F)F)o1
InChIInChI=1S/C18H11ClF3N3O4/c1-8-24-15(16(29-8)18(20,21)22)17(26)25-14-3-2-9(6-23-14)10-4-12-13(5-11(10)19)28-7-27-12/h2-6H,7H2,1H3,(H,23,25,26)
InChIKeyAARVIIJOQCYJMF-UHFFFAOYSA-N
XLogP4.70
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.75
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-methoxybenzamide
CID 54576453
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-1,2-oxazole-5-carboxamide
CID 58486854
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]oxolane-3-carboxamide
CID 68200752
N-(5-(6-chloro-2,2-difluorobenzo[d][1,3]dioxol-5-yl)pyridin-2-yl)-1-methyl-1H-pyrrole-2-carboxamide
CID 71526328
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-4,5-dimethyl-1,2-oxazole-3-carboxamide
CID 71526419
4-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide
CID 71526420
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 71526421
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-(difluoromethyl)pyrazole-3-carboxamide
CID 71526422
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 71526592
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 89514265
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyridin-2-yl]-2-ethylpyrazole-3-carboxamide
CID 89515266
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 89515280

Frequently Asked Questions

What is the IUPAC name of N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 123616539) is N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is Cc1nc(C(=O)Nc2ccc(-c3cc4c(cc3Cl)OCO4)cn2)c(C(F)(F)F)o1.
What is the InChIKey of N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is AARVIIJOQCYJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF3N3O4/c1-8-24-15(16(29-8)18(20,21)22)17(26)25-14-3-2-9(6-23-14)10-4-12-13(5-11(10)19)28-7-27-12/h2-6H,7H2,1H3,(H,23,25,26).
What are the key properties of N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[5-(6-chloro-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 425.75 g/mol, XLogP of 4.70, 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-1,3-benzodioxol-5-yl)-2-pyridinyl]-2-methyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 123616539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).