N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide

C18H25F3N2O4S — CID 16660622

IUPACN-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide
SMILESCC(C)(C)CC(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)9-16(23(25)12-24)11-28(26,27)22-7-6-13-8-15(18(19,20)21)5-4-14(13)10-22/h4-5,8,12,16,25H,6-7,9-11H2,1-3H3
InChIKeyGOHHXUFGEIVJGD-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.05
Rot. Bonds6

About N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide

N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide (PubChem CID 16660622) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide
PubChem CID16660622
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC NameN-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide
SMILESCC(C)(C)CC(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O
InChIInChI=1S/C18H25F3N2O4S/c1-17(2,3)9-16(23(25)12-24)11-28(26,27)22-7-6-13-8-15(18(19,20)21)5-4-14(13)10-22/h4-5,8,12,16,25H,6-7,9-11H2,1-3H3
InChIKeyGOHHXUFGEIVJGD-UHFFFAOYSA-N
XLogP3.05
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide?
The IUPAC name of N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide (CID 16660622) is N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide?
The canonical SMILES for N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide is CC(C)(C)CC(CS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O.
What is the InChIKey of N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide?
The InChIKey is GOHHXUFGEIVJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O4S/c1-17(2,3)9-16(23(25)12-24)11-28(26,27)22-7-6-13-8-15(18(19,20)21)5-4-14(13)10-22/h4-5,8,12,16,25H,6-7,9-11H2,1-3H3.
What are the key properties of N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide?
N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide has a molecular weight of 422.47 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,4-dimethyl-1-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]pentan-2-yl]-N-hydroxyformamide is sourced from PubChem (CID 16660622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).