N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide

C17H13ClF6N2O2 — CID 86732539

IUPACN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide
SMILESCOC(Cc1ncc(C(F)(F)F)cc1Cl)NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13ClF6N2O2/c1-28-14(7-13-12(18)6-9(8-25-13)16(19,20)21)26-15(27)10-4-2-3-5-11(10)17(22,23)24/h2-6,8,14H,7H2,1H3,(H,26,27)
InChIKeyDBJFVMAFENJBSE-UHFFFAOYSA-N
MW426.74 g/mol
LogP4.72
Rot. Bonds5

About N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide (PubChem CID 86732539) has the molecular formula C17H13ClF6N2O2 and a molecular weight of 426.74 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide
PubChem CID86732539
Molecular FormulaC17H13ClF6N2O2
Molecular Weight426.74 g/mol
Exact Mass426.06
IUPAC NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide
SMILESCOC(Cc1ncc(C(F)(F)F)cc1Cl)NC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H13ClF6N2O2/c1-28-14(7-13-12(18)6-9(8-25-13)16(19,20)21)26-15(27)10-4-2-3-5-11(10)17(22,23)24/h2-6,8,14H,7H2,1H3,(H,26,27)
InChIKeyDBJFVMAFENJBSE-UHFFFAOYSA-N
XLogP4.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.74
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide (CID 86732539) is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide is COC(Cc1ncc(C(F)(F)F)cc1Cl)NC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is DBJFVMAFENJBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF6N2O2/c1-28-14(7-13-12(18)6-9(8-25-13)16(19,20)21)26-15(27)10-4-2-3-5-11(10)17(22,23)24/h2-6,8,14H,7H2,1H3,(H,26,27).
What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide?
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 426.74 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methoxyethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 86732539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).