2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate

C17H10ClF6N2O3- — CID 142381958

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
SMILESO=C(NCC(C(=O)[O-])c1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11ClF6N2O3/c18-12-5-8(16(19,20)21)6-25-13(12)10(15(28)29)7-26-14(27)9-3-1-2-4-11(9)17(22,23)24/h1-6,10H,7H2,(H,26,27)(H,28,29)/p-1
InChIKeyBRKYRNHXCDBMAD-UHFFFAOYSA-M
MW439.72 g/mol
LogP3.04
Rot. Bonds5

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 142381958) has the molecular formula C17H10ClF6N2O3- and a molecular weight of 439.72 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID142381958
Molecular FormulaC17H10ClF6N2O3-
Molecular Weight439.72 g/mol
Exact Mass439.03
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate
SMILESO=C(NCC(C(=O)[O-])c1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11ClF6N2O3/c18-12-5-8(16(19,20)21)6-25-13(12)10(15(28)29)7-26-14(27)9-3-1-2-4-11(9)17(22,23)24/h1-6,10H,7H2,(H,26,27)(H,28,29)/p-1
InChIKeyBRKYRNHXCDBMAD-UHFFFAOYSA-M
XLogP3.04
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.72
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate (CID 142381958) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate is O=C(NCC(C(=O)[O-])c1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is BRKYRNHXCDBMAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H11ClF6N2O3/c18-12-5-8(16(19,20)21)6-25-13(12)10(15(28)29)7-26-14(27)9-3-1-2-4-11(9)17(22,23)24/h1-6,10H,7H2,(H,26,27)(H,28,29)/p-1.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 439.72 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-[[2-(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 142381958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).