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

C18H10ClF4N3O4 — CID 90396555

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(F)F)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H10ClF4N3O4/c1-7-14(15(16(20)21)30-26-7)17(27)25-13-3-2-8(6-24-13)9-4-11-12(5-10(9)19)29-18(22,23)28-11/h2-6,16H,1H3,(H,24,25,27)
InChIKeyUMOGVPAKQXCPRH-UHFFFAOYSA-N
MW443.74 g/mol
LogP5.21
Rot. Bonds4

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

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 90396555) has the molecular formula C18H10ClF4N3O4 and a molecular weight of 443.74 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID90396555
Molecular FormulaC18H10ClF4N3O4
Molecular Weight443.74 g/mol
Exact Mass443.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C(F)F)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIInChI=1S/C18H10ClF4N3O4/c1-7-14(15(16(20)21)30-26-7)17(27)25-13-3-2-8(6-24-13)9-4-11-12(5-10(9)19)29-18(22,23)28-11/h2-6,16H,1H3,(H,24,25,27)
InChIKeyUMOGVPAKQXCPRH-UHFFFAOYSA-N
XLogP5.21
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 55.21
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]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide (CID 90396555) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide is Cc1noc(C(F)F)c1C(=O)Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is UMOGVPAKQXCPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF4N3O4/c1-7-14(15(16(20)21)30-26-7)17(27)25-13-3-2-8(6-24-13)9-4-11-12(5-10(9)19)29-18(22,23)28-11/h2-6,16H,1H3,(H,24,25,27).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 443.74 g/mol, XLogP of 5.21, 4 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]-5-(difluoromethyl)-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 90396555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).