N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C19H11ClF3N3OS2 — CID 1115824

IUPACN-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H11ClF3N3OS2/c20-11-3-5-12(6-4-11)25-17(27)10-29-18-13(9-24)14(19(21,22)23)8-15(26-18)16-2-1-7-28-16/h1-8H,10H2,(H,25,27)
InChIKeyFFTOLZRNACVLRY-UHFFFAOYSA-N
MW453.90 g/mol
LogP6.08
Rot. Bonds5

About N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 1115824) has the molecular formula C19H11ClF3N3OS2 and a molecular weight of 453.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID1115824
Molecular FormulaC19H11ClF3N3OS2
Molecular Weight453.90 g/mol
Exact Mass453.00
IUPAC NameN-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H11ClF3N3OS2/c20-11-3-5-12(6-4-11)25-17(27)10-29-18-13(9-24)14(19(21,22)23)8-15(26-18)16-2-1-7-28-16/h1-8H,10H2,(H,25,27)
InChIKeyFFTOLZRNACVLRY-UHFFFAOYSA-N
XLogP6.08
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.90
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 1115824) is N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is FFTOLZRNACVLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3OS2/c20-11-3-5-12(6-4-11)25-17(27)10-29-18-13(9-24)14(19(21,22)23)8-15(26-18)16-2-1-7-28-16/h1-8H,10H2,(H,25,27).
What are the key properties of N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 453.90 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 1115824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).