2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C22H18F3N3OS — CID 112811248

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C22H18F3N3OS/c23-22(24,25)18-8-3-5-15(11-18)6-4-10-27-20(29)14-30-21-17(13-26)12-16-7-1-2-9-19(16)28-21/h3,5,8,11-12H,1-2,7,9-10,14H2,(H,27,29)
InChIKeyPYWAYRDINHMLCM-UHFFFAOYSA-N
MW429.47 g/mol
LogP4.11
Rot. Bonds4

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 112811248) has the molecular formula C22H18F3N3OS and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID112811248
Molecular FormulaC22H18F3N3OS
Molecular Weight429.47 g/mol
Exact Mass429.11
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESN#Cc1cc2c(nc1SCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)CCCC2
InChIInChI=1S/C22H18F3N3OS/c23-22(24,25)18-8-3-5-15(11-18)6-4-10-27-20(29)14-30-21-17(13-26)12-16-7-1-2-9-19(16)28-21/h3,5,8,11-12H,1-2,7,9-10,14H2,(H,27,29)
InChIKeyPYWAYRDINHMLCM-UHFFFAOYSA-N
XLogP4.11
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 112811248) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is N#Cc1cc2c(nc1SCC(=O)NCC#Cc1cccc(C(F)(F)F)c1)CCCC2.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is PYWAYRDINHMLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3OS/c23-22(24,25)18-8-3-5-15(11-18)6-4-10-27-20(29)14-30-21-17(13-26)12-16-7-1-2-9-19(16)28-21/h3,5,8,11-12H,1-2,7,9-10,14H2,(H,27,29).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 429.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 112811248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).