3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C18H17F3N2O3S — CID 4090860

IUPAC3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3S/c1-27(25,26)16-9-12-5-2-3-6-13(12)11-23(16)17(24)22-15-8-4-7-14(10-15)18(19,20)21/h2-8,10,16H,9,11H2,1H3,(H,22,24)
InChIKeyCRQHGJCZTDTTFL-UHFFFAOYSA-N
MW398.41 g/mol
LogP3.67
Rot. Bonds2

About 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 4090860) has the molecular formula C18H17F3N2O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID4090860
Molecular FormulaC18H17F3N2O3S
Molecular Weight398.41 g/mol
Exact Mass398.09
IUPAC Name3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCS(=O)(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H17F3N2O3S/c1-27(25,26)16-9-12-5-2-3-6-13(12)11-23(16)17(24)22-15-8-4-7-14(10-15)18(19,20)21/h2-8,10,16H,9,11H2,1H3,(H,22,24)
InChIKeyCRQHGJCZTDTTFL-UHFFFAOYSA-N
XLogP3.67
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Benzyl-1-(1-propylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696259
1-Benzyl-1-(1-butylsulfonylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126711724
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,4R)-1-(1,1-dioxothian-4-yl)-3-(4-fluorophenyl)piperidin-4-yl]-1,3-dimethylurea
CID 73265452
N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-3-phenylpropane-1-sulfonamide
CID 168288911
1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea
CID 126711514
1-[[3-(Ethenylsulfonylamino)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126711176
1-[[2-[(Ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126711691
(1R,5S)-3-(benzenesulfonyl)-N-[3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 44190999
4-[(1,2,3,4-Tetrahydroisoquinolin-2-YL)methyl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 6624265
1-(4-Fluorobenzyl)-3-(1-(propylsulfonyl)-1,2,3,4-tetrahydroquinolin-6-yl)urea
CID 30374459
3-(Phenylsulfonyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 44190719
1-(2,6-Difluorophenyl)-3-(2-(propylsulfonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 45504841

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 4090860) is 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CS(=O)(=O)C1Cc2ccccc2CN1C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CRQHGJCZTDTTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O3S/c1-27(25,26)16-9-12-5-2-3-6-13(12)11-23(16)17(24)22-15-8-4-7-14(10-15)18(19,20)21/h2-8,10,16H,9,11H2,1H3,(H,22,24).
What are the key properties of 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 4090860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).