N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

C25H21F5N2O3S — CID 59585723

IUPACN-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(S(=O)(=O)c1ccccc1F)C2
InChIInChI=1S/C25H21F5N2O3S/c1-15-6-8-17-14-32(36(34,35)22-5-3-2-4-20(22)26)11-10-18(17)24(15)31-23(33)13-16-7-9-19(21(27)12-16)25(28,29)30/h2-9,12H,10-11,13-14H2,1H3,(H,31,33)
InChIKeyREGYOKLMEUCVCI-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.22
Rot. Bonds5

About N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585723) has the molecular formula C25H21F5N2O3S and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585723
Molecular FormulaC25H21F5N2O3S
Molecular Weight524.51 g/mol
Exact Mass524.12
IUPAC NameN-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(S(=O)(=O)c1ccccc1F)C2
InChIInChI=1S/C25H21F5N2O3S/c1-15-6-8-17-14-32(36(34,35)22-5-3-2-4-20(22)26)11-10-18(17)24(15)31-23(33)13-16-7-9-19(21(27)12-16)25(28,29)30/h2-9,12H,10-11,13-14H2,1H3,(H,31,33)
InChIKeyREGYOKLMEUCVCI-UHFFFAOYSA-N
XLogP5.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 59585723) is N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is Cc1ccc2c(c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1)CCN(S(=O)(=O)c1ccccc1F)C2.
What is the InChIKey of N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is REGYOKLMEUCVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F5N2O3S/c1-15-6-8-17-14-32(36(34,35)22-5-3-2-4-20(22)26)11-10-18(17)24(15)31-23(33)13-16-7-9-19(21(27)12-16)25(28,29)30/h2-9,12H,10-11,13-14H2,1H3,(H,31,33).
What are the key properties of N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 524.51 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenyl)sulfonyl-6-methyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[3-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).