(6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

C21H26F6N2O3 — CID 175777304

IUPAC(6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(C2CCN([C@@H]3CCC4(CNC4)C3)CC2)c(OC(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O.C2HF3O2/c20-14-1-2-16(17(9-14)25-18(21)22)13-4-7-24(8-5-13)15-3-6-19(10-15)11-23-12-19;3-2(4,5)1(6)7/h1-2,9,13,15,18,23H,3-8,10-12H2;(H,6,7)/t15-;/m1./s1
InChIKeyHETQGMWXMDJHAN-XFULWGLBSA-N
MW468.44 g/mol
LogP4.38
Rot. Bonds4

About (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid

(6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (PubChem CID 175777304) has the molecular formula C21H26F6N2O3 and a molecular weight of 468.44 g/mol. Its IUPAC name is (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
PubChem CID175777304
Molecular FormulaC21H26F6N2O3
Molecular Weight468.44 g/mol
Exact Mass468.18
IUPAC Name(6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
SMILESFc1ccc(C2CCN([C@@H]3CCC4(CNC4)C3)CC2)c(OC(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25F3N2O.C2HF3O2/c20-14-1-2-16(17(9-14)25-18(21)22)13-4-7-24(8-5-13)15-3-6-19(10-15)11-23-12-19;3-2(4,5)1(6)7/h1-2,9,13,15,18,23H,3-8,10-12H2;(H,6,7)/t15-;/m1./s1
InChIKeyHETQGMWXMDJHAN-XFULWGLBSA-N
XLogP4.38
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The IUPAC name of (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid (CID 175777304) is (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is Fc1ccc(C2CCN([C@@H]3CCC4(CNC4)C3)CC2)c(OC(F)F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
The InChIKey is HETQGMWXMDJHAN-XFULWGLBSA-N. The full InChI is InChI=1S/C19H25F3N2O.C2HF3O2/c20-14-1-2-16(17(9-14)25-18(21)22)13-4-7-24(8-5-13)15-3-6-19(10-15)11-23-12-19;3-2(4,5)1(6)7/h1-2,9,13,15,18,23H,3-8,10-12H2;(H,6,7)/t15-;/m1./s1.
What are the key properties of (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid?
(6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid has a molecular weight of 468.44 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-[2-(difluoromethoxy)-4-fluorophenyl]piperidin-1-yl]-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175777304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).