2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

C19H14F6N2OS — CID 72944841

IUPAC2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC#CCN(C(=O)c1ccc(C(F)(F)F)cc1SCC)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H14F6N2OS/c1-3-9-27(16-8-6-13(11-26-16)19(23,24)25)17(28)14-7-5-12(18(20,21)22)10-15(14)29-4-2/h1,5-8,10-11H,4,9H2,2H3
InChIKeyPCCRPRVYWIJBLK-UHFFFAOYSA-N
MW432.39 g/mol
LogP5.51
Rot. Bonds5

About 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide

2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 72944841) has the molecular formula C19H14F6N2OS and a molecular weight of 432.39 g/mol. Its IUPAC name is 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID72944841
Molecular FormulaC19H14F6N2OS
Molecular Weight432.39 g/mol
Exact Mass432.07
IUPAC Name2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESC#CCN(C(=O)c1ccc(C(F)(F)F)cc1SCC)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H14F6N2OS/c1-3-9-27(16-8-6-13(11-26-16)19(23,24)25)17(28)14-7-5-12(18(20,21)22)10-15(14)29-4-2/h1,5-8,10-11H,4,9H2,2H3
InChIKeyPCCRPRVYWIJBLK-UHFFFAOYSA-N
XLogP5.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide (CID 72944841) is 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is C#CCN(C(=O)c1ccc(C(F)(F)F)cc1SCC)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is PCCRPRVYWIJBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F6N2OS/c1-3-9-27(16-8-6-13(11-26-16)19(23,24)25)17(28)14-7-5-12(18(20,21)22)10-15(14)29-4-2/h1,5-8,10-11H,4,9H2,2H3.
What are the key properties of 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide?
2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 432.39 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-N-prop-2-ynyl-4-(trifluoromethyl)-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 72944841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).