1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile

C14H4F9N3O — CID 12056386

IUPAC1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)cn(-c2ncc(C(F)(F)F)cc2C(F)(F)F)c1=O
InChIInChI=1S/C14H4F9N3O/c15-12(16,17)7-2-9(14(21,22)23)10(25-4-7)26-5-8(13(18,19)20)1-6(3-24)11(26)27/h1-2,4-5H
InChIKeySIOIVZLJKZNTBD-UHFFFAOYSA-N
MW401.19 g/mol
LogP4.16
Rot. Bonds1

About 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile

1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 12056386) has the molecular formula C14H4F9N3O and a molecular weight of 401.19 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID12056386
Molecular FormulaC14H4F9N3O
Molecular Weight401.19 g/mol
Exact Mass401.02
IUPAC Name1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(F)(F)F)cn(-c2ncc(C(F)(F)F)cc2C(F)(F)F)c1=O
InChIInChI=1S/C14H4F9N3O/c15-12(16,17)7-2-9(14(21,22)23)10(25-4-7)26-5-8(13(18,19)20)1-6(3-24)11(26)27/h1-2,4-5H
InChIKeySIOIVZLJKZNTBD-UHFFFAOYSA-N
XLogP4.16
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.19
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 103596169
2-piperazin-1-yl-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 175475719
5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1-methyl-2-oxopyridine-3-carbonitrile
CID 103595987
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carbonitrile
CID 3851582
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-formylpyrazole-4-carbonitrile
CID 19020335
ethane;2-methyl-5-(trifluoromethyl)pyridine-4-carbonitrile
CID 142280419
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrole-2-carbonitrile
CID 3717416
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 26452877
3,5-bis(trifluoromethyl)pyridine-2-carbaldehyde
CID 131282107
2-(cyanomethyl)-3,5-bis(trifluoromethyl)benzonitrile
CID 119002586
2-[[3-cyano-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl carbamate
CID 174994003
3-pyrrolidin-1-yl-5-(trifluoromethyl)pyridine-2-carbonitrile
CID 1475875

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile (CID 12056386) is 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1cc(C(F)(F)F)cn(-c2ncc(C(F)(F)F)cc2C(F)(F)F)c1=O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is SIOIVZLJKZNTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4F9N3O/c15-12(16,17)7-2-9(14(21,22)23)10(25-4-7)26-5-8(13(18,19)20)1-6(3-24)11(26)27/h1-2,4-5H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile?
1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 401.19 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)-2-pyridinyl]-2-oxo-5-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 12056386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).