N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide

C17H15Cl2F3N2O2 — CID 173093170

IUPACN-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCCC(COc1cnc(Cl)c(Cl)c1)NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N2O2/c1-2-10(9-26-11-7-14(18)15(19)23-8-11)24-16(25)12-5-3-4-6-13(12)17(20,21)22/h3-8,10H,2,9H2,1H3,(H,24,25)
InChIKeyARMSNBWPBCSNGE-UHFFFAOYSA-N
MW407.22 g/mol
LogP4.99
Rot. Bonds6

About N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide

N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide (PubChem CID 173093170) has the molecular formula C17H15Cl2F3N2O2 and a molecular weight of 407.22 g/mol. Its IUPAC name is N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide
PubChem CID173093170
Molecular FormulaC17H15Cl2F3N2O2
Molecular Weight407.22 g/mol
Exact Mass406.05
IUPAC NameN-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide
SMILESCCC(COc1cnc(Cl)c(Cl)c1)NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H15Cl2F3N2O2/c1-2-10(9-26-11-7-14(18)15(19)23-8-11)24-16(25)12-5-3-4-6-13(12)17(20,21)22/h3-8,10H,2,9H2,1H3,(H,24,25)
InChIKeyARMSNBWPBCSNGE-UHFFFAOYSA-N
XLogP4.99
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide (CID 173093170) is N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide is CCC(COc1cnc(Cl)c(Cl)c1)NC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is ARMSNBWPBCSNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2F3N2O2/c1-2-10(9-26-11-7-14(18)15(19)23-8-11)24-16(25)12-5-3-4-6-13(12)17(20,21)22/h3-8,10H,2,9H2,1H3,(H,24,25).
What are the key properties of N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide?
N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 407.22 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(5,6-dichloro-3-pyridinyl)oxy]butan-2-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 173093170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).