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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Related Compounds

CID 9615536
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CID 11257872
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CID 54576237
CID 54576237
CID 54576239
CID 54576239
CID 54576241
CID 54576241
CID 54576456
CID 54576456
CID 54577527
CID 54577527
CID 54579087
CID 54579087
CID 54579088
CID 54579088
CID 54579312
CID 54579312
CID 54579318
CID 54579318

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).