N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C21H21F3N2O3S — CID 86883506

IUPACN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)C2(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H21F3N2O3S/c1-30(28,29)26-11-8-17-14(13-26)4-2-7-18(17)25-19(27)20(9-10-20)15-5-3-6-16(12-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,27)
InChIKeyACIGRLGYIUHHIA-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.69
Rot. Bonds4

About N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 86883506) has the molecular formula C21H21F3N2O3S and a molecular weight of 438.47 g/mol. Its IUPAC name is N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID86883506
Molecular FormulaC21H21F3N2O3S
Molecular Weight438.47 g/mol
Exact Mass438.12
IUPAC NameN-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)C2(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C21H21F3N2O3S/c1-30(28,29)26-11-8-17-14(13-26)4-2-7-18(17)25-19(27)20(9-10-20)15-5-3-6-16(12-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,27)
InChIKeyACIGRLGYIUHHIA-UHFFFAOYSA-N
XLogP3.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

2-methyl-5-[(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-[4-(trifluoromethyl)phenyl]benzamide
CID 57493265
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650
N-methylsulfonyl-1-[3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 146154637
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880469
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479
1-phenyl-N-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2526231
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86880491
2-methylsulfonyl-N-[4-methyl-3-[5-(trifluoromethyl)-2-pyridinyl]phenyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 58317923
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454
3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide
CID 86890472
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-methoxyoxane-4-carboxamide
CID 167767367
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 86883506) is N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CS(=O)(=O)N1CCc2c(cccc2NC(=O)C2(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is ACIGRLGYIUHHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3S/c1-30(28,29)26-11-8-17-14(13-26)4-2-7-18(17)25-19(27)20(9-10-20)15-5-3-6-16(12-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,27).
What are the key properties of N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 438.47 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 86883506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).