N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide

C19H19F3N2O4S — CID 37203473

IUPACN-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-29(26,27)16-7-4-14(5-8-16)23-18(25)12-24-10-2-3-13-11-15(6-9-17(13)24)28-19(20,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,23,25)
InChIKeyPQFNQVMPNKZQFM-UHFFFAOYSA-N
MW428.43 g/mol
LogP3.38
Rot. Bonds5

About N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide

N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide (PubChem CID 37203473) has the molecular formula C19H19F3N2O4S and a molecular weight of 428.43 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
PubChem CID37203473
Molecular FormulaC19H19F3N2O4S
Molecular Weight428.43 g/mol
Exact Mass428.10
IUPAC NameN-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
SMILESCS(=O)(=O)c1ccc(NC(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)cc1
InChIInChI=1S/C19H19F3N2O4S/c1-29(26,27)16-7-4-14(5-8-16)23-18(25)12-24-10-2-3-13-11-15(6-9-17(13)24)28-19(20,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,23,25)
InChIKeyPQFNQVMPNKZQFM-UHFFFAOYSA-N
XLogP3.38
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 37202356
N'-acetyl-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetohydrazide
CID 37202880
N-[4-(difluoromethoxy)phenyl]-2-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8593590
N-(2-cyano-3-methylbutan-2-yl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide
CID 55682705
2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]acetamide
CID 55627178
N-(4-methylphenyl)-2-[2-oxo-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]ethyl]sulfanylacetamide
CID 55671719
1-ethyl-6-(trifluoromethoxy)-3,4-dihydro-2H-quinoline
CID 129301440
2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-N-[(4-methoxyphenyl)carbamoyl]acetamide
CID 46405965
2-chloro-N'-[2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetyl]benzohydrazide
CID 37203095
6-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 170101789
1-methylsulfonyl-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydroindole-5-carboxamide
CID 9361204
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 24561378

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
The IUPAC name of N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide (CID 37203473) is N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
The canonical SMILES for N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide is CS(=O)(=O)c1ccc(NC(=O)CN2CCCc3cc(OC(F)(F)F)ccc32)cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
The InChIKey is PQFNQVMPNKZQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O4S/c1-29(26,27)16-7-4-14(5-8-16)23-18(25)12-24-10-2-3-13-11-15(6-9-17(13)24)28-19(20,21)22/h4-9,11H,2-3,10,12H2,1H3,(H,23,25).
What are the key properties of N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide?
N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide has a molecular weight of 428.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-2-[6-(trifluoromethoxy)-3,4-dihydro-2H-quinolin-1-yl]acetamide is sourced from PubChem (CID 37203473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).