methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate

C17H11F5N2O3 — CID 177182280

IUPACmethyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)C(c1ccc(OC(F)F)cc1)c1cc(C(F)(F)F)cnc1C#N
InChIInChI=1S/C17H11F5N2O3/c1-26-15(25)14(9-2-4-11(5-3-9)27-16(18)19)12-6-10(17(20,21)22)8-24-13(12)7-23/h2-6,8,14,16H,1H3
InChIKeyRCKDEKSSVNOHMR-UHFFFAOYSA-N
MW386.28 g/mol
LogP3.88
Rot. Bonds5

About methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate

methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate (PubChem CID 177182280) has the molecular formula C17H11F5N2O3 and a molecular weight of 386.28 g/mol. Its IUPAC name is methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate
PubChem CID177182280
Molecular FormulaC17H11F5N2O3
Molecular Weight386.28 g/mol
Exact Mass386.07
IUPAC Namemethyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate
SMILESCOC(=O)C(c1ccc(OC(F)F)cc1)c1cc(C(F)(F)F)cnc1C#N
InChIInChI=1S/C17H11F5N2O3/c1-26-15(25)14(9-2-4-11(5-3-9)27-16(18)19)12-6-10(17(20,21)22)8-24-13(12)7-23/h2-6,8,14,16H,1H3
InChIKeyRCKDEKSSVNOHMR-UHFFFAOYSA-N
XLogP3.88
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate?
The IUPAC name of methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate (CID 177182280) is methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate.
What is the SMILES notation for methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate?
The canonical SMILES for methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate is COC(=O)C(c1ccc(OC(F)F)cc1)c1cc(C(F)(F)F)cnc1C#N.
What is the InChIKey of methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate?
The InChIKey is RCKDEKSSVNOHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F5N2O3/c1-26-15(25)14(9-2-4-11(5-3-9)27-16(18)19)12-6-10(17(20,21)22)8-24-13(12)7-23/h2-6,8,14,16H,1H3.
What are the key properties of methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate?
methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate has a molecular weight of 386.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-cyano-5-(trifluoromethyl)-3-pyridinyl]-2-[4-(difluoromethoxy)phenyl]acetate is sourced from PubChem (CID 177182280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).