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

C17H10ClF6N3O — CID 176908109

IUPACN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide
SMILESN#CC(CNC(=O)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10ClF6N3O/c18-13-5-10(16(19,20)21)8-26-14(13)9(6-25)7-27-15(28)11-3-1-2-4-12(11)17(22,23)24/h1-5,8-9H,7H2,(H,27,28)
InChIKeyZAEOOGYWZWRKGP-UHFFFAOYSA-N
MW421.73 g/mol
LogP4.81
Rot. Bonds4

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

N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide (PubChem CID 176908109) has the molecular formula C17H10ClF6N3O and a molecular weight of 421.73 g/mol. Its IUPAC name is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide
PubChem CID176908109
Molecular FormulaC17H10ClF6N3O
Molecular Weight421.73 g/mol
Exact Mass421.04
IUPAC NameN-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide
SMILESN#CC(CNC(=O)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H10ClF6N3O/c18-13-5-10(16(19,20)21)8-26-14(13)9(6-25)7-27-15(28)11-3-1-2-4-12(11)17(22,23)24/h1-5,8-9H,7H2,(H,27,28)
InChIKeyZAEOOGYWZWRKGP-UHFFFAOYSA-N
XLogP4.81
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.73
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide (CID 176908109) is N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide is N#CC(CNC(=O)c1ccccc1C(F)(F)F)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZAEOOGYWZWRKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF6N3O/c18-13-5-10(16(19,20)21)8-26-14(13)9(6-25)7-27-15(28)11-3-1-2-4-12(11)17(22,23)24/h1-5,8-9H,7H2,(H,27,28).
What are the key properties of N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide?
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide has a molecular weight of 421.73 g/mol, XLogP of 4.81, 4 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]-2-cyanoethyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 176908109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).