1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C16H20F3N3O3S — CID 55627807

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)11-20-15(23)14-6-3-8-22(14)26(24,25)21-9-7-12-4-1-2-5-13(12)10-21/h1-2,4-5,14H,3,6-11H2,(H,20,23)
InChIKeyGOQGRBWQKXNQTA-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.43
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 55627807) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID55627807
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H20F3N3O3S/c17-16(18,19)11-20-15(23)14-6-3-8-22(14)26(24,25)21-9-7-12-4-1-2-5-13(12)10-21/h1-2,4-5,14H,3,6-11H2,(H,20,23)
InChIKeyGOQGRBWQKXNQTA-UHFFFAOYSA-N
XLogP1.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 55627807) is 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is O=C(NCC(F)(F)F)C1CCCN1S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is GOQGRBWQKXNQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c17-16(18,19)11-20-15(23)14-6-3-8-22(14)26(24,25)21-9-7-12-4-1-2-5-13(12)10-21/h1-2,4-5,14H,3,6-11H2,(H,20,23).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 391.42 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 55627807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).