N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

C22H15ClF2N2O3 — CID 59166126

IUPACN-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H15ClF2N2O3/c23-15-7-9-18(26-19(15)13-4-2-1-3-5-13)27-20(28)21(10-11-21)14-6-8-16-17(12-14)30-22(24,25)29-16/h1-9,12H,10-11H2,(H,26,27,28)
InChIKeyDVXVFGAMWAZBGL-UHFFFAOYSA-N
MW428.82 g/mol
LogP5.39
Rot. Bonds4

About N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide

N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 59166126) has the molecular formula C22H15ClF2N2O3 and a molecular weight of 428.82 g/mol. Its IUPAC name is N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID59166126
Molecular FormulaC22H15ClF2N2O3
Molecular Weight428.82 g/mol
Exact Mass428.07
IUPAC NameN-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H15ClF2N2O3/c23-15-7-9-18(26-19(15)13-4-2-1-3-5-13)27-20(28)21(10-11-21)14-6-8-16-17(12-14)30-22(24,25)29-16/h1-9,12H,10-11H2,(H,26,27,28)
InChIKeyDVXVFGAMWAZBGL-UHFFFAOYSA-N
XLogP5.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.82
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 59166126) is N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(Nc1ccc(Cl)c(-c2ccccc2)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is DVXVFGAMWAZBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O3/c23-15-7-9-18(26-19(15)13-4-2-1-3-5-13)27-20(28)21(10-11-21)14-6-8-16-17(12-14)30-22(24,25)29-16/h1-9,12H,10-11H2,(H,26,27,28).
What are the key properties of N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 428.82 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-phenyl-2-pyridinyl)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 59166126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).