2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

C21H14F3N3O2S — CID 55714925

IUPAC2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)13-29-19-10-9-15(12-26-19)27-20(28)16-6-2-4-8-18(16)30-17-7-3-1-5-14(17)11-25/h1-10,12H,13H2,(H,27,28)
InChIKeyOPANYCGLRBVZBR-UHFFFAOYSA-N
MW429.42 g/mol
LogP5.30
Rot. Bonds6

About 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide

2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (PubChem CID 55714925) has the molecular formula C21H14F3N3O2S and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
PubChem CID55714925
Molecular FormulaC21H14F3N3O2S
Molecular Weight429.42 g/mol
Exact Mass429.08
IUPAC Name2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
SMILESN#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C21H14F3N3O2S/c22-21(23,24)13-29-19-10-9-15(12-26-19)27-20(28)16-6-2-4-8-18(16)30-17-7-3-1-5-14(17)11-25/h1-10,12H,13H2,(H,27,28)
InChIKeyOPANYCGLRBVZBR-UHFFFAOYSA-N
XLogP5.30
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-cyanophenyl)sulfanyl-N-phenylbenzamide
CID 1471282
2-(2-cyanophenyl)sulfanyl-N-(4-methoxyphenyl)benzamide
CID 3670324
2-[(1-phenyltetrazol-5-yl)methylsulfanyl]-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 55961384
2-(2-cyanophenyl)sulfanyl-N-(3,5-dimethylphenyl)benzamide
CID 43008037
N-(1-benzylpyrazol-4-yl)-2-(2-cyanophenyl)sulfanylbenzamide
CID 60557155
3-[[2-(2-cyanophenyl)sulfanylbenzoyl]amino]-4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55784676
4-chloro-2-nitro-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide
CID 46467097
6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 55509070
2-(2-cyanophenyl)sulfanyl-N-[3-(1-methylimidazol-2-yl)phenyl]benzamide
CID 60557057
4-ethyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 136520401
2-(2-cyanophenyl)sulfanyl-N-(2,2-dimethylpropyl)benzamide
CID 17139487
ethyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 61067882

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide (CID 55714925) is 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
The InChIKey is OPANYCGLRBVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O2S/c22-21(23,24)13-29-19-10-9-15(12-26-19)27-20(28)16-6-2-4-8-18(16)30-17-7-3-1-5-14(17)11-25/h1-10,12H,13H2,(H,27,28).
What are the key properties of 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide?
2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide has a molecular weight of 429.42 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfanyl-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]benzamide is sourced from PubChem (CID 55714925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).