2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol

C21H22F3N3O2S — CID 142610081

IUPAC2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol
SMILESOCCN(CCO)Cc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)16-5-8-18(9-6-16)30-26-19-3-1-2-15-4-7-17(25-20(15)19)14-27(10-12-28)11-13-29/h1-9,26,28-29H,10-14H2
InChIKeyRZHMRRBMCXMXEF-UHFFFAOYSA-N
MW437.49 g/mol
LogP4.16
Rot. Bonds9

About 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol

2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol (PubChem CID 142610081) has the molecular formula C21H22F3N3O2S and a molecular weight of 437.49 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol
PubChem CID142610081
Molecular FormulaC21H22F3N3O2S
Molecular Weight437.49 g/mol
Exact Mass437.14
IUPAC Name2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol
SMILESOCCN(CCO)Cc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C21H22F3N3O2S/c22-21(23,24)16-5-8-18(9-6-16)30-26-19-3-1-2-15-4-7-17(25-20(15)19)14-27(10-12-28)11-13-29/h1-9,26,28-29H,10-14H2
InChIKeyRZHMRRBMCXMXEF-UHFFFAOYSA-N
XLogP4.16
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(ethylaminomethyl)-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
CID 142609996
2-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methylamino]phenol
CID 142610111
2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
CID 142609945
2-[2-hydroxyethyl-[[6-(methylamino)-2-pyridinyl]methyl]amino]ethanol
CID 79243182
2,2,2-trifluoro-N-methyl-N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]acetyl]acetamide
CID 155646643
2-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]guanidine
CID 155381041
2-[(6-methoxy-2-pyridinyl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103864888
2-[(6-methyl-2-pyridinyl)methyl-propylamino]ethanol
CID 78996621
[2-[(dimethylamino)methyl]quinolin-8-yl]carbamic acid
CID 155227462
2-[(6-chloro-2-pyridinyl)methyl-propylamino]ethanol
CID 79039725
N-[2-[[8-[[4-(trifluoromethyl)phenyl]sulfonylamino]quinolin-2-yl]methylamino]ethyl]acetamide
CID 142610126
N-[2-[(2-methoxyethylamino)methyl]quinolin-8-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 148662887

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol?
The IUPAC name of 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol (CID 142610081) is 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol.
What is the SMILES notation for 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol?
The canonical SMILES for 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol is OCCN(CCO)Cc1ccc2cccc(NSc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol?
The InChIKey is RZHMRRBMCXMXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2S/c22-21(23,24)16-5-8-18(9-6-16)30-26-19-3-1-2-15-4-7-17(25-20(15)19)14-27(10-12-28)11-13-29/h1-9,26,28-29H,10-14H2.
What are the key properties of 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol?
2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol has a molecular weight of 437.49 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[[8-[[4-(trifluoromethyl)phenyl]sulfanylamino]quinolin-2-yl]methyl]amino]ethanol is sourced from PubChem (CID 142610081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).