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

C25H21ClF4N2O3S — CID 59585777

IUPACN-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCc2c(ccc(Cl)c2NC(=O)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H21ClF4N2O3S/c1-15-2-8-19(27)13-22(15)36(34,35)32-11-10-20-17(14-32)5-9-21(26)24(20)31-23(33)12-16-3-6-18(7-4-16)25(28,29)30/h2-9,13H,10-12,14H2,1H3,(H,31,33)
InChIKeyLEBPTGAJBCFOHK-UHFFFAOYSA-N
MW540.97 g/mol
LogP5.73
Rot. Bonds5

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

N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 59585777) has the molecular formula C25H21ClF4N2O3S and a molecular weight of 540.97 g/mol. Its IUPAC name is N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID59585777
Molecular FormulaC25H21ClF4N2O3S
Molecular Weight540.97 g/mol
Exact Mass540.09
IUPAC NameN-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(F)cc1S(=O)(=O)N1CCc2c(ccc(Cl)c2NC(=O)Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C25H21ClF4N2O3S/c1-15-2-8-19(27)13-22(15)36(34,35)32-11-10-20-17(14-32)5-9-21(26)24(20)31-23(33)12-16-3-6-18(7-4-16)25(28,29)30/h2-9,13H,10-12,14H2,1H3,(H,31,33)
InChIKeyLEBPTGAJBCFOHK-UHFFFAOYSA-N
XLogP5.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.97
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 59585777) is N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is Cc1ccc(F)cc1S(=O)(=O)N1CCc2c(ccc(Cl)c2NC(=O)Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is LEBPTGAJBCFOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF4N2O3S/c1-15-2-8-19(27)13-22(15)36(34,35)32-11-10-20-17(14-32)5-9-21(26)24(20)31-23(33)12-16-3-6-18(7-4-16)25(28,29)30/h2-9,13H,10-12,14H2,1H3,(H,31,33).
What are the key properties of N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 540.97 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-5-yl]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 59585777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).