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

C19H10ClF3N2O3 — CID 54596537

IUPACN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1ccncc1F
InChIInChI=1S/C19H10ClF3N2O3/c20-14-8-17-16(27-19(22,23)28-17)7-13(14)10-1-3-11(4-2-10)25-18(26)12-5-6-24-9-15(12)21/h1-9H,(H,25,26)
InChIKeyZJRZMDAQZJCJHO-UHFFFAOYSA-N
MW406.75 g/mol
LogP5.11
Rot. Bonds3

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

N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide (PubChem CID 54596537) has the molecular formula C19H10ClF3N2O3 and a molecular weight of 406.75 g/mol. Its IUPAC name is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide
PubChem CID54596537
Molecular FormulaC19H10ClF3N2O3
Molecular Weight406.75 g/mol
Exact Mass406.03
IUPAC NameN-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide
SMILESO=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1ccncc1F
InChIInChI=1S/C19H10ClF3N2O3/c20-14-8-17-16(27-19(22,23)28-17)7-13(14)10-1-3-11(4-2-10)25-18(26)12-5-6-24-9-15(12)21/h1-9H,(H,25,26)
InChIKeyZJRZMDAQZJCJHO-UHFFFAOYSA-N
XLogP5.11
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]-3-fluoropyridine-4-carboxamide?
The IUPAC name of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide (CID 54596537) is N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cc1)c1ccncc1F.
What is the InChIKey of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide?
The InChIKey is ZJRZMDAQZJCJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N2O3/c20-14-8-17-16(27-19(22,23)28-17)7-13(14)10-1-3-11(4-2-10)25-18(26)12-5-6-24-9-15(12)21/h1-9H,(H,25,26).
What are the key properties of N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide?
N-[4-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide has a molecular weight of 406.75 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]-3-fluoropyridine-4-carboxamide is sourced from PubChem (CID 54596537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).