N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C21H10F9N3OS2 — CID 4241344

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H10F9N3OS2/c22-19(23,24)10-4-11(20(25,26)27)6-12(5-10)32-17(34)9-36-18-13(8-31)14(21(28,29)30)7-15(33-18)16-2-1-3-35-16/h1-7H,9H2,(H,32,34)
InChIKeyBPKYDISWELDUFU-UHFFFAOYSA-N
MW555.45 g/mol
LogP7.47
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 4241344) has the molecular formula C21H10F9N3OS2 and a molecular weight of 555.45 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID4241344
Molecular FormulaC21H10F9N3OS2
Molecular Weight555.45 g/mol
Exact Mass555.01
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESN#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H10F9N3OS2/c22-19(23,24)10-4-11(20(25,26)27)6-12(5-10)32-17(34)9-36-18-13(8-31)14(21(28,29)30)7-15(33-18)16-2-1-3-35-16/h1-7H,9H2,(H,32,34)
InChIKeyBPKYDISWELDUFU-UHFFFAOYSA-N
XLogP7.47
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.45
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 4241344) is N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is BPKYDISWELDUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F9N3OS2/c22-19(23,24)10-4-11(20(25,26)27)6-12(5-10)32-17(34)9-36-18-13(8-31)14(21(28,29)30)7-15(33-18)16-2-1-3-35-16/h1-7H,9H2,(H,32,34).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 555.45 g/mol, XLogP of 7.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 4241344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).