3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

C21H20F3N3O2S — CID 16876174

IUPAC3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(c(C(F)(F)F)c2C#N)CCCC3)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-29-14-8-6-13(7-9-14)26-18(28)10-11-30-20-16(12-25)19(21(22,23)24)15-4-2-3-5-17(15)27-20/h6-9H,2-5,10-11H2,1H3,(H,26,28)
InChIKeyCVHPMWFVLSDHER-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.98
Rot. Bonds6

About 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide

3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (PubChem CID 16876174) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
PubChem CID16876174
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC Name3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCSc2nc3c(c(C(F)(F)F)c2C#N)CCCC3)cc1
InChIInChI=1S/C21H20F3N3O2S/c1-29-14-8-6-13(7-9-14)26-18(28)10-11-30-20-16(12-25)19(21(22,23)24)15-4-2-3-5-17(15)27-20/h6-9H,2-5,10-11H2,1H3,(H,26,28)
InChIKeyCVHPMWFVLSDHER-UHFFFAOYSA-N
XLogP4.98
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide (CID 16876174) is 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCSc2nc3c(c(C(F)(F)F)c2C#N)CCCC3)cc1.
What is the InChIKey of 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is CVHPMWFVLSDHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c1-29-14-8-6-13(7-9-14)26-18(28)10-11-30-20-16(12-25)19(21(22,23)24)15-4-2-3-5-17(15)27-20/h6-9H,2-5,10-11H2,1H3,(H,26,28).
What are the key properties of 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide?
3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 435.47 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-cyano-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 16876174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).