N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide

C21H31F3N2O4S — CID 87408125

IUPACN-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide
SMILESCCCC(CC(C)(C)CCS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O
InChIInChI=1S/C21H31F3N2O4S/c1-4-5-19(26(28)15-27)13-20(2,3)9-11-31(29,30)25-10-8-16-12-18(21(22,23)24)7-6-17(16)14-25/h6-7,12,15,19,28H,4-5,8-11,13-14H2,1-3H3
InChIKeyKWPDKQWPSHPGAI-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.22
Rot. Bonds10

About N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide

N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide (PubChem CID 87408125) has the molecular formula C21H31F3N2O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide
PubChem CID87408125
Molecular FormulaC21H31F3N2O4S
Molecular Weight464.55 g/mol
Exact Mass464.20
IUPAC NameN-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide
SMILESCCCC(CC(C)(C)CCS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O
InChIInChI=1S/C21H31F3N2O4S/c1-4-5-19(26(28)15-27)13-20(2,3)9-11-31(29,30)25-10-8-16-12-18(21(22,23)24)7-6-17(16)14-25/h6-7,12,15,19,28H,4-5,8-11,13-14H2,1-3H3
InChIKeyKWPDKQWPSHPGAI-UHFFFAOYSA-N
XLogP4.22
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.22
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-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide?
The IUPAC name of N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide (CID 87408125) is N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide.
What is the SMILES notation for N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide?
The canonical SMILES for N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide is CCCC(CC(C)(C)CCS(=O)(=O)N1CCc2cc(C(F)(F)F)ccc2C1)N(O)C=O.
What is the InChIKey of N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide?
The InChIKey is KWPDKQWPSHPGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N2O4S/c1-4-5-19(26(28)15-27)13-20(2,3)9-11-31(29,30)25-10-8-16-12-18(21(22,23)24)7-6-17(16)14-25/h6-7,12,15,19,28H,4-5,8-11,13-14H2,1-3H3.
What are the key properties of N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide?
N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide has a molecular weight of 464.55 g/mol, XLogP of 4.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-8-[[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]octan-4-yl]-N-hydroxyformamide is sourced from PubChem (CID 87408125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).