8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H25F7N2O5 — CID 118745900

IUPAC8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O.2C2HF3O2/c21-19-5-3-16(4-6-19)14-23-10-7-20(8-11-23)12-18(15-24-20)17-2-1-9-22-13-17;2*3-2(4,5)1(6)7/h1-6,9,13,18H,7-8,10-12,14-15H2;2*(H,6,7)
InChIKeyZRIMBEZGCWPMHP-UHFFFAOYSA-N
MW554.46 g/mol
LogP5.03
Rot. Bonds3

About 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745900) has the molecular formula C24H25F7N2O5 and a molecular weight of 554.46 g/mol. Its IUPAC name is 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745900
Molecular FormulaC24H25F7N2O5
Molecular Weight554.46 g/mol
Exact Mass554.17
IUPAC Name8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23FN2O.2C2HF3O2/c21-19-5-3-16(4-6-19)14-23-10-7-20(8-11-23)12-18(15-24-20)17-2-1-9-22-13-17;2*3-2(4,5)1(6)7/h1-6,9,13,18H,7-8,10-12,14-15H2;2*(H,6,7)
InChIKeyZRIMBEZGCWPMHP-UHFFFAOYSA-N
XLogP5.03
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745900) is 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZRIMBEZGCWPMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O.2C2HF3O2/c21-19-5-3-16(4-6-19)14-23-10-7-20(8-11-23)12-18(15-24-20)17-2-1-9-22-13-17;2*3-2(4,5)1(6)7/h1-6,9,13,18H,7-8,10-12,14-15H2;2*(H,6,7).
What are the key properties of 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 554.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-fluorophenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).