[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

C25H20ClF4NO3S — CID 98409940

IUPAC[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)c1ccc(SC(F)(F)F)cc1)CC2
InChIInChI=1S/C25H20ClF4NO3S/c1-33-20-12-15-10-11-31(24(32)14-6-8-16(9-7-14)35-25(28,29)30)23(17(15)13-21(20)34-2)22-18(26)4-3-5-19(22)27/h3-9,12-13,23H,10-11H2,1-2H3/t23-/m0/s1
InChIKeyXXLWFGZCOKMYIL-QHCPKHFHSA-N
MW525.95 g/mol
LogP6.90
Rot. Bonds5

About [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 98409940) has the molecular formula C25H20ClF4NO3S and a molecular weight of 525.95 g/mol. Its IUPAC name is [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID98409940
Molecular FormulaC25H20ClF4NO3S
Molecular Weight525.95 g/mol
Exact Mass525.08
IUPAC Name[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESCOc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)c1ccc(SC(F)(F)F)cc1)CC2
InChIInChI=1S/C25H20ClF4NO3S/c1-33-20-12-15-10-11-31(24(32)14-6-8-16(9-7-14)35-25(28,29)30)23(17(15)13-21(20)34-2)22-18(26)4-3-5-19(22)27/h3-9,12-13,23H,10-11H2,1-2H3/t23-/m0/s1
InChIKeyXXLWFGZCOKMYIL-QHCPKHFHSA-N
XLogP6.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.95
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-tert-butylphenyl)-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095728
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92772421
[3,5-bis(trifluoromethyl)phenyl]-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 98419782
[(1R)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,5-dimethoxyphenyl)methanone
CID 92818901
[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,6-difluorophenyl)methanone
CID 46095780
1-[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 92761758
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,5-difluorophenyl)methanone
CID 92773226
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-thiophen-2-ylmethanone
CID 92772639
[(1S)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 92771590
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
1-[1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 71959775
[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095757

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (CID 98409940) is [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is COc1cc2c(cc1OC)[C@@H](c1c(F)cccc1Cl)N(C(=O)c1ccc(SC(F)(F)F)cc1)CC2.
What is the InChIKey of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is XXLWFGZCOKMYIL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20ClF4NO3S/c1-33-20-12-15-10-11-31(24(32)14-6-8-16(9-7-14)35-25(28,29)30)23(17(15)13-21(20)34-2)22-18(26)4-3-5-19(22)27/h3-9,12-13,23H,10-11H2,1-2H3/t23-/m0/s1.
What are the key properties of [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
[(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 525.95 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chloro-6-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 98409940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).