2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C28H27F6NO6S — CID 2797008

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H27F6NO6S/c1-38-23-6-5-16(10-24(23)39-2)9-22-21-15-26(41-4)25(40-3)11-17(21)7-8-35(22)42(36,37)20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h5-6,10-15,22H,7-9H2,1-4H3
InChIKeyOVRZBSQHBBVKDQ-UHFFFAOYSA-N
MW619.58 g/mol
LogP6.29
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 2797008) has the molecular formula C28H27F6NO6S and a molecular weight of 619.58 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID2797008
Molecular FormulaC28H27F6NO6S
Molecular Weight619.58 g/mol
Exact Mass619.15
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C28H27F6NO6S/c1-38-23-6-5-16(10-24(23)39-2)9-22-21-15-26(41-4)25(40-3)11-17(21)7-8-35(22)42(36,37)20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h5-6,10-15,22H,7-9H2,1-4H3
InChIKeyOVRZBSQHBBVKDQ-UHFFFAOYSA-N
XLogP6.29
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
methyl 2-[(1R)-6,7-dimethoxy-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 26942459
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-(trideuteriomethyl)-3,4-dihydro-1H-isoquinoline
CID 171394806
1-[(3,4-dimethoxyphenyl)methyl]-2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 3100778
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
methyl 2-[6,7-dimethoxy-2-[3-(trifluoromethoxy)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 55544764
methyl 2-[2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 42999413
1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 10495902
2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45472822
4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-methoxyphenol;2,2,2-trifluoroacetic acid
CID 11561591
1-[(3,4-dimethoxyphenyl)methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol;2,2,2-trifluoroacetic acid
CID 11561590

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 2797008) is 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2S(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is OVRZBSQHBBVKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F6NO6S/c1-38-23-6-5-16(10-24(23)39-2)9-22-21-15-26(41-4)25(40-3)11-17(21)7-8-35(22)42(36,37)20-13-18(27(29,30)31)12-19(14-20)28(32,33)34/h5-6,10-15,22H,7-9H2,1-4H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 619.58 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2797008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).