2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide

C17H11F7N4O — CID 154666952

IUPAC2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)CNc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C17H11F7N4O/c1-28(10-4-2-9(18)3-5-10)14(29)8-26-15-11(7-25)12(16(19,20)21)6-13(27-15)17(22,23)24/h2-6H,8H2,1H3,(H,26,27)
InChIKeyOJBSHNDERMZPAL-UHFFFAOYSA-N
MW420.29 g/mol
LogP4.20
Rot. Bonds4

About 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide

2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide (PubChem CID 154666952) has the molecular formula C17H11F7N4O and a molecular weight of 420.29 g/mol. Its IUPAC name is 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide
PubChem CID154666952
Molecular FormulaC17H11F7N4O
Molecular Weight420.29 g/mol
Exact Mass420.08
IUPAC Name2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)CNc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N)c1ccc(F)cc1
InChIInChI=1S/C17H11F7N4O/c1-28(10-4-2-9(18)3-5-10)14(29)8-26-15-11(7-25)12(16(19,20)21)6-13(27-15)17(22,23)24/h2-6H,8H2,1H3,(H,26,27)
InChIKeyOJBSHNDERMZPAL-UHFFFAOYSA-N
XLogP4.20
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide (CID 154666952) is 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide is CN(C(=O)CNc1nc(C(F)(F)F)cc(C(F)(F)F)c1C#N)c1ccc(F)cc1.
What is the InChIKey of 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is OJBSHNDERMZPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F7N4O/c1-28(10-4-2-9(18)3-5-10)14(29)8-26-15-11(7-25)12(16(19,20)21)6-13(27-15)17(22,23)24/h2-6H,8H2,1H3,(H,26,27).
What are the key properties of 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide?
2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 420.29 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-cyano-4,6-bis(trifluoromethyl)-2-pyridinyl]amino]-N-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 154666952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).