N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide

C24H24F3N5O4S — CID 139802155

IUPACN-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide
SMILESN#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(c3)C(NC(=O)CC(F)(F)F)NCC4)C2=O)c1
InChIInChI=1S/C24H24F3N5O4S/c25-24(26,27)12-21(33)30-22-19-11-18(5-4-17(19)6-8-29-22)37(35,36)31-20-7-9-32(23(20)34)14-16-3-1-2-15(10-16)13-28/h1-5,10-11,20,22,29,31H,6-9,12,14H2,(H,30,33)/t20-,22?/m0/s1
InChIKeyMLHNBDKXJPCCAF-AIBWNMTMSA-N
MW535.55 g/mol
LogP1.85
Rot. Bonds7

About N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide

N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide (PubChem CID 139802155) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide
PubChem CID139802155
Molecular FormulaC24H24F3N5O4S
Molecular Weight535.55 g/mol
Exact Mass535.15
IUPAC NameN-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide
SMILESN#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(c3)C(NC(=O)CC(F)(F)F)NCC4)C2=O)c1
InChIInChI=1S/C24H24F3N5O4S/c25-24(26,27)12-21(33)30-22-19-11-18(5-4-17(19)6-8-29-22)37(35,36)31-20-7-9-32(23(20)34)14-16-3-1-2-15(10-16)13-28/h1-5,10-11,20,22,29,31H,6-9,12,14H2,(H,30,33)/t20-,22?/m0/s1
InChIKeyMLHNBDKXJPCCAF-AIBWNMTMSA-N
XLogP1.85
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.55
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide (CID 139802155) is N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide is N#Cc1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4c(c3)C(NC(=O)CC(F)(F)F)NCC4)C2=O)c1.
What is the InChIKey of N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide?
The InChIKey is MLHNBDKXJPCCAF-AIBWNMTMSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c25-24(26,27)12-21(33)30-22-19-11-18(5-4-17(19)6-8-29-22)37(35,36)31-20-7-9-32(23(20)34)14-16-3-1-2-15(10-16)13-28/h1-5,10-11,20,22,29,31H,6-9,12,14H2,(H,30,33)/t20-,22?/m0/s1.
What are the key properties of N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide?
N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide has a molecular weight of 535.55 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[[(3S)-1-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]sulfamoyl]-1,2,3,4-tetrahydroisoquinolin-1-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 139802155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).