N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C19H9ClF5N3O3 — CID 54577528

IUPACN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H9ClF5N3O3/c20-12-6-14-13(30-19(24,25)31-14)5-11(12)9-2-4-16(27-7-9)28-17(29)10-1-3-15(26-8-10)18(21,22)23/h1-8H,(H,27,28,29)
InChIKeyITPUCTYMCFFKSC-UHFFFAOYSA-N
MW457.74 g/mol
LogP5.39
Rot. Bonds3

About N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 54577528) has the molecular formula C19H9ClF5N3O3 and a molecular weight of 457.74 g/mol. Its IUPAC name is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID54577528
Molecular FormulaC19H9ClF5N3O3
Molecular Weight457.74 g/mol
Exact Mass457.03
IUPAC NameN-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H9ClF5N3O3/c20-12-6-14-13(30-19(24,25)31-14)5-11(12)9-2-4-16(27-7-9)28-17(29)10-1-3-15(26-8-10)18(21,22)23/h1-8H,(H,27,28,29)
InChIKeyITPUCTYMCFFKSC-UHFFFAOYSA-N
XLogP5.39
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 54577528) is N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is ITPUCTYMCFFKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClF5N3O3/c20-12-6-14-13(30-19(24,25)31-14)5-11(12)9-2-4-16(27-7-9)28-17(29)10-1-3-15(26-8-10)18(21,22)23/h1-8H,(H,27,28,29).
What are the key properties of N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 457.74 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 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]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 54577528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).