[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate

C22H18F3N3O7S — CID 87794286

IUPAC[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
SMILESO=C(NO)O[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H18F3N3O7S/c23-22(24,25)35-16-7-5-15(6-8-16)33-19-10-9-17(13-26-19)36(31,32)28-12-11-14-3-1-2-4-18(14)20(28)34-21(29)27-30/h1-10,13,20,30H,11-12H2,(H,27,29)/t20-/m1/s1
InChIKeyXJJMMCDGVPUWCA-HXUWFJFHSA-N
MW525.46 g/mol
LogP4.13
Rot. Bonds6

About [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate

[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate (PubChem CID 87794286) has the molecular formula C22H18F3N3O7S and a molecular weight of 525.46 g/mol. Its IUPAC name is [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate.

Molecular Properties

Compound Name[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
PubChem CID87794286
Molecular FormulaC22H18F3N3O7S
Molecular Weight525.46 g/mol
Exact Mass525.08
IUPAC Name[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate
SMILESO=C(NO)O[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1
InChIInChI=1S/C22H18F3N3O7S/c23-22(24,25)35-16-7-5-15(6-8-16)33-19-10-9-17(13-26-19)36(31,32)28-12-11-14-3-1-2-4-18(14)20(28)34-21(29)27-30/h1-10,13,20,30H,11-12H2,(H,27,29)/t20-/m1/s1
InChIKeyXJJMMCDGVPUWCA-HXUWFJFHSA-N
XLogP4.13
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
The IUPAC name of [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate (CID 87794286) is [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate.
What is the SMILES notation for [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
The canonical SMILES for [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate is O=C(NO)O[C@@H]1c2ccccc2CCN1S(=O)(=O)c1ccc(Oc2ccc(OC(F)(F)F)cc2)nc1.
What is the InChIKey of [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
The InChIKey is XJJMMCDGVPUWCA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H18F3N3O7S/c23-22(24,25)35-16-7-5-15(6-8-16)33-19-10-9-17(13-26-19)36(31,32)28-12-11-14-3-1-2-4-18(14)20(28)34-21(29)27-30/h1-10,13,20,30H,11-12H2,(H,27,29)/t20-/m1/s1.
What are the key properties of [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate?
[(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate has a molecular weight of 525.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[6-[4-(trifluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,4-dihydro-1H-isoquinolin-1-yl] N-hydroxycarbamate is sourced from PubChem (CID 87794286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).