2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine

C23H22F6N4O — CID 44536025

IUPAC2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine
SMILESNc1ccnc(N2CCC(CCOc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)CC2)c1
InChIInChI=1S/C23H22F6N4O/c24-22(25,26)17-3-1-2-16-18(13-19(23(27,28)29)32-21(16)17)34-11-7-14-5-9-33(10-6-14)20-12-15(30)4-8-31-20/h1-4,8,12-14H,5-7,9-11H2,(H2,30,31)
InChIKeyKVYLHFXSOBMNBZ-UHFFFAOYSA-N
MW484.44 g/mol
LogP5.94
Rot. Bonds5

About 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine

2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine (PubChem CID 44536025) has the molecular formula C23H22F6N4O and a molecular weight of 484.44 g/mol. Its IUPAC name is 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine.

Molecular Properties

Compound Name2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine
PubChem CID44536025
Molecular FormulaC23H22F6N4O
Molecular Weight484.44 g/mol
Exact Mass484.17
IUPAC Name2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine
SMILESNc1ccnc(N2CCC(CCOc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)CC2)c1
InChIInChI=1S/C23H22F6N4O/c24-22(25,26)17-3-1-2-16-18(13-19(23(27,28)29)32-21(16)17)34-11-7-14-5-9-33(10-6-14)20-12-15(30)4-8-31-20/h1-4,8,12-14H,5-7,9-11H2,(H2,30,31)
InChIKeyKVYLHFXSOBMNBZ-UHFFFAOYSA-N
XLogP5.94
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.44
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine?
The IUPAC name of 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine (CID 44536025) is 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine.
What is the SMILES notation for 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine?
The canonical SMILES for 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine is Nc1ccnc(N2CCC(CCOc3cc(C(F)(F)F)nc4c(C(F)(F)F)cccc34)CC2)c1.
What is the InChIKey of 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine?
The InChIKey is KVYLHFXSOBMNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N4O/c24-22(25,26)17-3-1-2-16-18(13-19(23(27,28)29)32-21(16)17)34-11-7-14-5-9-33(10-6-14)20-12-15(30)4-8-31-20/h1-4,8,12-14H,5-7,9-11H2,(H2,30,31).
What are the key properties of 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine?
2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine has a molecular weight of 484.44 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2,8-bis(trifluoromethyl)quinolin-4-yl]oxyethyl]piperidin-1-yl]pyridin-4-amine is sourced from PubChem (CID 44536025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).