(4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C31H33F3N2OS — CID 10218234

IUPAC(4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCSc1ccc(C(=O)N2CCc3ccccc3C2CCN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C31H33F3N2OS/c1-38-27-11-9-24(10-12-27)30(37)36-20-15-23-5-2-3-8-28(23)29(36)16-19-35-17-13-22(14-18-35)25-6-4-7-26(21-25)31(32,33)34/h2-12,21-22,29H,13-20H2,1H3
InChIKeyVIVFSVQRJKEOKK-UHFFFAOYSA-N
MW538.68 g/mol
LogP7.44
Rot. Bonds6

About (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10218234) has the molecular formula C31H33F3N2OS and a molecular weight of 538.68 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10218234
Molecular FormulaC31H33F3N2OS
Molecular Weight538.68 g/mol
Exact Mass538.23
IUPAC Name(4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCSc1ccc(C(=O)N2CCc3ccccc3C2CCN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C31H33F3N2OS/c1-38-27-11-9-24(10-12-27)30(37)36-20-15-23-5-2-3-8-28(23)29(36)16-19-35-17-13-22(14-18-35)25-6-4-7-26(21-25)31(32,33)34/h2-12,21-22,29H,13-20H2,1H3
InChIKeyVIVFSVQRJKEOKK-UHFFFAOYSA-N
XLogP7.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.68
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopentyl-[5,6-difluoro-1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 69207275
[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 69207299
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
N,N-diphenyl-4-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 159064661
[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethylphenyl)methanone
CID 46095333
[6,7-dimethoxy-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 46095266
N-[4-(3-fluorophenyl)-1-[2-[2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]piperidin-4-yl]acetamide
CID 69208537
4-methylsulfanyl-N-[[3-[1-(3-methylsulfanylpropyl)piperidin-4-yl]phenyl]methyl]benzamide
CID 23108845
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 20787862
methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
1-methyl-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 18722940

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10218234) is (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CSc1ccc(C(=O)N2CCc3ccccc3C2CCN2CCC(c3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is VIVFSVQRJKEOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2OS/c1-38-27-11-9-24(10-12-27)30(37)36-20-15-23-5-2-3-8-28(23)29(36)16-19-35-17-13-22(14-18-35)25-6-4-7-26(21-25)31(32,33)34/h2-12,21-22,29H,13-20H2,1H3.
What are the key properties of (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 538.68 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)-[1-[2-[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10218234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).