1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol

C24H20F6N4O — CID 91116461

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol
SMILESCn1ccc(-c2cccc(CNCC(O)c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2)n1
InChIInChI=1S/C24H20F6N4O/c1-34-9-8-19(33-34)15-5-2-4-14(10-15)12-31-13-20(35)17-11-21(24(28,29)30)32-22-16(17)6-3-7-18(22)23(25,26)27/h2-11,20,31,35H,12-13H2,1H3
InChIKeyLXVFLACMSCIMKH-UHFFFAOYSA-N
MW494.44 g/mol
LogP5.50
Rot. Bonds6

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol (PubChem CID 91116461) has the molecular formula C24H20F6N4O and a molecular weight of 494.44 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol
PubChem CID91116461
Molecular FormulaC24H20F6N4O
Molecular Weight494.44 g/mol
Exact Mass494.15
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol
SMILESCn1ccc(-c2cccc(CNCC(O)c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2)n1
InChIInChI=1S/C24H20F6N4O/c1-34-9-8-19(33-34)15-5-2-4-14(10-15)12-31-13-20(35)17-11-21(24(28,29)30)32-22-16(17)6-3-7-18(22)23(25,26)27/h2-11,20,31,35H,12-13H2,1H3
InChIKeyLXVFLACMSCIMKH-UHFFFAOYSA-N
XLogP5.50
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol (CID 91116461) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol is Cn1ccc(-c2cccc(CNCC(O)c3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)c2)n1.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol?
The InChIKey is LXVFLACMSCIMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O/c1-34-9-8-19(33-34)15-5-2-4-14(10-15)12-31-13-20(35)17-11-21(24(28,29)30)32-22-16(17)6-3-7-18(22)23(25,26)27/h2-11,20,31,35H,12-13H2,1H3.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol has a molecular weight of 494.44 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-[[3-(1-methylpyrazol-3-yl)phenyl]methylamino]ethanol is sourced from PubChem (CID 91116461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).