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

C17H10ClF5N2O3 — CID 87282755

IUPACN-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C17H10ClF5N2O3/c18-13-9(16(19,20)21)2-4-12(24-13)25-14(26)15(5-6-15)8-1-3-10-11(7-8)28-17(22,23)27-10/h1-4,7H,5-6H2,(H,24,25,26)
InChIKeyGGJXYDVZCIEHRG-UHFFFAOYSA-N
MW420.72 g/mol
LogP4.75
Rot. Bonds3

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

N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (PubChem CID 87282755) has the molecular formula C17H10ClF5N2O3 and a molecular weight of 420.72 g/mol. Its IUPAC name is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
PubChem CID87282755
Molecular FormulaC17H10ClF5N2O3
Molecular Weight420.72 g/mol
Exact Mass420.03
IUPAC NameN-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)c(Cl)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C17H10ClF5N2O3/c18-13-9(16(19,20)21)2-4-12(24-13)25-14(26)15(5-6-15)8-1-3-10-11(7-8)28-17(22,23)27-10/h1-4,7H,5-6H2,(H,24,25,26)
InChIKeyGGJXYDVZCIEHRG-UHFFFAOYSA-N
XLogP4.75
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.72
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide (CID 87282755) is N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)c(Cl)n1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
The InChIKey is GGJXYDVZCIEHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF5N2O3/c18-13-9(16(19,20)21)2-4-12(24-13)25-14(26)15(5-6-15)8-1-3-10-11(7-8)28-17(22,23)27-10/h1-4,7H,5-6H2,(H,24,25,26).
What are the key properties of N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide?
N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide has a molecular weight of 420.72 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 87282755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).