2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol

C22H25F6N3O — CID 56668708

IUPAC2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCC(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H25F6N3O/c1-12(10-31-11-13-5-6-14(31)7-13)29-9-18(32)16-8-19(22(26,27)28)30-20-15(16)3-2-4-17(20)21(23,24)25/h2-4,8,12-14,18,29,32H,5-7,9-11H2,1H3
InChIKeyGWWFGFGSTXCAIL-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.77
Rot. Bonds6

About 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol

2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol (PubChem CID 56668708) has the molecular formula C22H25F6N3O and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
PubChem CID56668708
Molecular FormulaC22H25F6N3O
Molecular Weight461.45 g/mol
Exact Mass461.19
IUPAC Name2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol
SMILESCC(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C22H25F6N3O/c1-12(10-31-11-13-5-6-14(31)7-13)29-9-18(32)16-8-19(22(26,27)28)30-20-15(16)3-2-4-17(20)21(23,24)25/h2-4,8,12-14,18,29,32H,5-7,9-11H2,1H3
InChIKeyGWWFGFGSTXCAIL-UHFFFAOYSA-N
XLogP4.77
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
The IUPAC name of 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol (CID 56668708) is 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol.
What is the SMILES notation for 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
The canonical SMILES for 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol is CC(CN1CC2CCC1C2)NCC(O)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
The InChIKey is GWWFGFGSTXCAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N3O/c1-12(10-31-11-13-5-6-14(31)7-13)29-9-18(32)16-8-19(22(26,27)28)30-20-15(16)3-2-4-17(20)21(23,24)25/h2-4,8,12-14,18,29,32H,5-7,9-11H2,1H3.
What are the key properties of 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol?
2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol has a molecular weight of 461.45 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-azabicyclo[2.2.1]heptan-2-yl)propan-2-ylamino]-1-[2,8-bis(trifluoromethyl)quinolin-4-yl]ethanol is sourced from PubChem (CID 56668708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).