[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone

C28H27F4N3O4S — CID 46088367

IUPAC[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H27F4N3O4S/c1-39-26-9-7-22(40(37,38)35-11-10-19-4-2-3-5-20(19)18-35)17-25(26)33-12-14-34(15-13-33)27(36)23-8-6-21(29)16-24(23)28(30,31)32/h2-9,16-17H,10-15,18H2,1H3
InChIKeyMFQBJWVTKPJNEP-UHFFFAOYSA-N
MW577.60 g/mol
LogP4.56
Rot. Bonds5

About [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone

[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 46088367) has the molecular formula C28H27F4N3O4S and a molecular weight of 577.60 g/mol. Its IUPAC name is [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
PubChem CID46088367
Molecular FormulaC28H27F4N3O4S
Molecular Weight577.60 g/mol
Exact Mass577.17
IUPAC Name[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H27F4N3O4S/c1-39-26-9-7-22(40(37,38)35-11-10-19-4-2-3-5-20(19)18-35)17-25(26)33-12-14-34(15-13-33)27(36)23-8-6-21(29)16-24(23)28(30,31)32/h2-9,16-17H,10-15,18H2,1H3
InChIKeyMFQBJWVTKPJNEP-UHFFFAOYSA-N
XLogP4.56
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.60
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-difluorophenyl)-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088318
(2,4-difluorophenyl)-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088519
[4-fluoro-2-(trifluoromethyl)phenyl]-[4-[2-methoxy-5-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]piperazin-1-yl]methanone
CID 98151472
1-benzothiophen-2-yl-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]methanone
CID 46088362
methyl 4-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-4-oxobutanoate
CID 46088263
[2-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-2-oxoethyl] acetate
CID 46088319
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 75159813
1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]undecan-1-one
CID 46088262
3-(2-chlorophenyl)-1-[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]prop-2-en-1-one
CID 75159820
1-[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-2,2,3,3-tetrafluoropropan-1-one
CID 46088745
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxybenzoic acid
CID 737522
2-[3-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-4-methoxyphenyl]sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 46088880

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone (CID 46088367) is [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1N1CCN(C(=O)c2ccc(F)cc2C(F)(F)F)CC1.
What is the InChIKey of [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is MFQBJWVTKPJNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F4N3O4S/c1-39-26-9-7-22(40(37,38)35-11-10-19-4-2-3-5-20(19)18-35)17-25(26)33-12-14-34(15-13-33)27(36)23-8-6-21(29)16-24(23)28(30,31)32/h2-9,16-17H,10-15,18H2,1H3.
What are the key properties of [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone?
[4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 577.60 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]piperazin-1-yl]-[4-fluoro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46088367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).