[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

C24H21F3N2O5S — CID 69439727

IUPAC[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESNC(=O)O[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)15-33-19-9-5-16(6-10-19)17-7-11-20(12-8-17)35(31,32)29-14-13-18-3-1-2-4-21(18)22(29)34-23(28)30/h1-12,22H,13-15H2,(H2,28,30)/t22-/m1/s1
InChIKeyDFXWVQNUXYCWES-JOCHJYFZSA-N
MW506.50 g/mol
LogP4.64
Rot. Bonds6

About [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate

[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (PubChem CID 69439727) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.

Molecular Properties

Compound Name[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
PubChem CID69439727
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate
SMILESNC(=O)O[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cc1
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)15-33-19-9-5-16(6-10-19)17-7-11-20(12-8-17)35(31,32)29-14-13-18-3-1-2-4-21(18)22(29)34-23(28)30/h1-12,22H,13-15H2,(H2,28,30)/t22-/m1/s1
InChIKeyDFXWVQNUXYCWES-JOCHJYFZSA-N
XLogP4.64
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The IUPAC name of [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate (CID 69439727) is [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate.
What is the SMILES notation for [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The canonical SMILES for [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is NC(=O)O[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cc1.
What is the InChIKey of [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
The InChIKey is DFXWVQNUXYCWES-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c25-24(26,27)15-33-19-9-5-16(6-10-19)17-7-11-20(12-8-17)35(31,32)29-14-13-18-3-1-2-4-21(18)22(29)34-23(28)30/h1-12,22H,13-15H2,(H2,28,30)/t22-/m1/s1.
What are the key properties of [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate?
[(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate has a molecular weight of 506.50 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[4-[4-(2,2,2-trifluoroethoxy)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl] carbamate is sourced from PubChem (CID 69439727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).