1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol

C29H24F12N4O2 — CID 71592277

IUPAC1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol
SMILESCN(CCN(C)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1cc(C(F)(F)F)cc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C29H24F12N4O2/c1-44(13-21(46)17-10-14(26(30,31)32)11-20-15(17)6-7-22(42-20)28(36,37)38)8-9-45(2)25(47)18-12-23(29(39,40)41)43-24-16(18)4-3-5-19(24)27(33,34)35/h3-7,10-12,21,25,46-47H,8-9,13H2,1-2H3
InChIKeyNAMXUNVYDWGZRF-UHFFFAOYSA-N
MW688.51 g/mol
LogP7.45
Rot. Bonds8

About 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol

1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol (PubChem CID 71592277) has the molecular formula C29H24F12N4O2 and a molecular weight of 688.51 g/mol. Its IUPAC name is 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol.

Molecular Properties

Compound Name1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol
PubChem CID71592277
Molecular FormulaC29H24F12N4O2
Molecular Weight688.51 g/mol
Exact Mass688.17
IUPAC Name1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol
SMILESCN(CCN(C)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1cc(C(F)(F)F)cc2nc(C(F)(F)F)ccc12
InChIInChI=1S/C29H24F12N4O2/c1-44(13-21(46)17-10-14(26(30,31)32)11-20-15(17)6-7-22(42-20)28(36,37)38)8-9-45(2)25(47)18-12-23(29(39,40)41)43-24-16(18)4-3-5-19(24)27(33,34)35/h3-7,10-12,21,25,46-47H,8-9,13H2,1-2H3
InChIKeyNAMXUNVYDWGZRF-UHFFFAOYSA-N
XLogP7.45
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.51
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol?
The IUPAC name of 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol (CID 71592277) is 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol.
What is the SMILES notation for 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol?
The canonical SMILES for 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol is CN(CCN(C)C(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)CC(O)c1cc(C(F)(F)F)cc2nc(C(F)(F)F)ccc12.
What is the InChIKey of 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol?
The InChIKey is NAMXUNVYDWGZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F12N4O2/c1-44(13-21(46)17-10-14(26(30,31)32)11-20-15(17)6-7-22(42-20)28(36,37)38)8-9-45(2)25(47)18-12-23(29(39,40)41)43-24-16(18)4-3-5-19(24)27(33,34)35/h3-7,10-12,21,25,46-47H,8-9,13H2,1-2H3.
What are the key properties of 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol?
1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol has a molecular weight of 688.51 g/mol, XLogP of 7.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,7-bis(trifluoromethyl)quinolin-5-yl]-2-[2-[[[2,8-bis(trifluoromethyl)quinolin-4-yl]-hydroxymethyl]-methylamino]ethyl-methylamino]ethanol is sourced from PubChem (CID 71592277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).