1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

C18H25F3N4O3S — CID 86880491

IUPAC1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C18H25F3N4O3S/c1-29(27,28)25-8-6-15-14(11-25)3-2-4-16(15)23-17(26)22-9-13-5-7-24(10-13)12-18(19,20)21/h2-4,13H,5-12H2,1H3,(H2,22,23,26)
InChIKeyMXRUEHSOZAFHJE-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.01
Rot. Bonds5

About 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea

1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 86880491) has the molecular formula C18H25F3N4O3S and a molecular weight of 434.48 g/mol. Its IUPAC name is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
PubChem CID86880491
Molecular FormulaC18H25F3N4O3S
Molecular Weight434.48 g/mol
Exact Mass434.16
IUPAC Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C18H25F3N4O3S/c1-29(27,28)25-8-6-15-14(11-25)3-2-4-16(15)23-17(26)22-9-13-5-7-24(10-13)12-18(19,20)21/h2-4,13H,5-12H2,1H3,(H2,22,23,26)
InChIKeyMXRUEHSOZAFHJE-UHFFFAOYSA-N
XLogP2.01
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea (CID 86880491) is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is CS(=O)(=O)N1CCc2c(cccc2NC(=O)NCC2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is MXRUEHSOZAFHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O3S/c1-29(27,28)25-8-6-15-14(11-25)3-2-4-16(15)23-17(26)22-9-13-5-7-24(10-13)12-18(19,20)21/h2-4,13H,5-12H2,1H3,(H2,22,23,26).
What are the key properties of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea?
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 434.48 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 86880491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).