1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol

C21H25F6N3O2 — CID 54576793

IUPAC1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol
SMILESCC(CCN1CCOCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H25F6N3O2/c1-13(5-6-30-7-9-32-10-8-30)28-12-17(31)15-11-18(21(25,26)27)29-19-14(15)3-2-4-16(19)20(22,23)24/h2-4,11,13,17,28,31H,5-10,12H2,1H3
InChIKeyKHUVOBJSURPDFU-UHFFFAOYSA-N
MW465.44 g/mol
LogP4.01
Rot. Bonds7

About 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol

1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol (PubChem CID 54576793) has the molecular formula C21H25F6N3O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol.

Molecular Properties

Compound Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol
PubChem CID54576793
Molecular FormulaC21H25F6N3O2
Molecular Weight465.44 g/mol
Exact Mass465.19
IUPAC Name1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol
SMILESCC(CCN1CCOCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C21H25F6N3O2/c1-13(5-6-30-7-9-32-10-8-30)28-12-17(31)15-11-18(21(25,26)27)29-19-14(15)3-2-4-16(19)20(22,23)24/h2-4,11,13,17,28,31H,5-10,12H2,1H3
InChIKeyKHUVOBJSURPDFU-UHFFFAOYSA-N
XLogP4.01
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 54.01
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-(4-morpholin-4-ylbutan-2-ylamino)ethanol?
The IUPAC name of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol (CID 54576793) is 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol.
What is the SMILES notation for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol?
The canonical SMILES for 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol is CC(CCN1CCOCC1)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol?
The InChIKey is KHUVOBJSURPDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F6N3O2/c1-13(5-6-30-7-9-32-10-8-30)28-12-17(31)15-11-18(21(25,26)27)29-19-14(15)3-2-4-16(19)20(22,23)24/h2-4,11,13,17,28,31H,5-10,12H2,1H3.
What are the key properties of 1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol?
1-[2,8-bis(trifluoromethyl)quinolin-4-yl]-2-(4-morpholin-4-ylbutan-2-ylamino)ethanol has a molecular weight of 465.44 g/mol, XLogP of 4.01, 7 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-(4-morpholin-4-ylbutan-2-ylamino)ethanol is sourced from PubChem (CID 54576793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).