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

C25H28F6N2O6 — CID 118745892

IUPAC8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.2C2HF3O2/c1-24-20-6-4-17(5-7-20)15-23-11-8-21(9-12-23)13-19(16-25-21)18-3-2-10-22-14-18;2*3-2(4,5)1(6)7/h2-7,10,14,19H,8-9,11-13,15-16H2,1H3;2*(H,6,7)
InChIKeyNJLVDXQHGZHNFP-UHFFFAOYSA-N
MW566.50 g/mol
LogP4.90
Rot. Bonds4

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

8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745892) has the molecular formula C25H28F6N2O6 and a molecular weight of 566.50 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745892
Molecular FormulaC25H28F6N2O6
Molecular Weight566.50 g/mol
Exact Mass566.19
IUPAC Name8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(CC2)CC(c2cccnc2)CO3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N2O2.2C2HF3O2/c1-24-20-6-4-17(5-7-20)15-23-11-8-21(9-12-23)13-19(16-25-21)18-3-2-10-22-14-18;2*3-2(4,5)1(6)7/h2-7,10,14,19H,8-9,11-13,15-16H2,1H3;2*(H,6,7)
InChIKeyNJLVDXQHGZHNFP-UHFFFAOYSA-N
XLogP4.90
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.50
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118745892) is 8-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is COc1ccc(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-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NJLVDXQHGZHNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.2C2HF3O2/c1-24-20-6-4-17(5-7-20)15-23-11-8-21(9-12-23)13-19(16-25-21)18-3-2-10-22-14-18;2*3-2(4,5)1(6)7/h2-7,10,14,19H,8-9,11-13,15-16H2,1H3;2*(H,6,7).
What are the key properties of 8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 566.50 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-3-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).