N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C20H17Cl2F3N2O2 — CID 123495668

IUPACN-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(O1)C(C(=O)Nc1ccc(Cl)c(Cl)c1)C2c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H17Cl2F3N2O2/c1-19-8-7-14(29-19)16(18(28)26-10-5-6-11(21)12(22)9-10)17(19)13-3-2-4-15(27-13)20(23,24)25/h2-6,9,14,16-17H,7-8H2,1H3,(H,26,28)
InChIKeySMUFIYBZWSJSIC-UHFFFAOYSA-N
MW445.27 g/mol
LogP5.70
Rot. Bonds3

About N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 123495668) has the molecular formula C20H17Cl2F3N2O2 and a molecular weight of 445.27 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID123495668
Molecular FormulaC20H17Cl2F3N2O2
Molecular Weight445.27 g/mol
Exact Mass444.06
IUPAC NameN-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(O1)C(C(=O)Nc1ccc(Cl)c(Cl)c1)C2c1cccc(C(F)(F)F)n1
InChIInChI=1S/C20H17Cl2F3N2O2/c1-19-8-7-14(29-19)16(18(28)26-10-5-6-11(21)12(22)9-10)17(19)13-3-2-4-15(27-13)20(23,24)25/h2-6,9,14,16-17H,7-8H2,1H3,(H,26,28)
InChIKeySMUFIYBZWSJSIC-UHFFFAOYSA-N
XLogP5.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.27
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 123495668) is N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC12CCC(O1)C(C(=O)Nc1ccc(Cl)c(Cl)c1)C2c1cccc(C(F)(F)F)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is SMUFIYBZWSJSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N2O2/c1-19-8-7-14(29-19)16(18(28)26-10-5-6-11(21)12(22)9-10)17(19)13-3-2-4-15(27-13)20(23,24)25/h2-6,9,14,16-17H,7-8H2,1H3,(H,26,28).
What are the key properties of N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 445.27 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-methyl-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 123495668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).