8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C23H29F7N2O5 — CID 155827535

IUPAC8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2CCC3(CC2)CCN(C2CCOC2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.2C2HF3O2/c20-17-3-1-2-16(12-17)13-21-8-5-19(6-9-21)7-10-22(15-19)18-4-11-23-14-18;2*3-2(4,5)1(6)7/h1-3,12,18H,4-11,13-15H2;2*(H,6,7)
InChIKeyKVPMTPXJCXARCC-UHFFFAOYSA-N
MW546.48 g/mol
LogP4.17
Rot. Bonds3

About 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827535) has the molecular formula C23H29F7N2O5 and a molecular weight of 546.48 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155827535
Molecular FormulaC23H29F7N2O5
Molecular Weight546.48 g/mol
Exact Mass546.20
IUPAC Name8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESFc1cccc(CN2CCC3(CC2)CCN(C2CCOC2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27FN2O.2C2HF3O2/c20-17-3-1-2-16(12-17)13-21-8-5-19(6-9-21)7-10-22(15-19)18-4-11-23-14-18;2*3-2(4,5)1(6)7/h1-3,12,18H,4-11,13-15H2;2*(H,6,7)
InChIKeyKVPMTPXJCXARCC-UHFFFAOYSA-N
XLogP4.17
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-[(3-fluorophenyl)methyl]-5-(oxan-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
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1-[9-[(3-fluorophenyl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]ethanone;2,2,2-trifluoroacetic acid
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3,3,3-trifluoro-1-[8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]propan-1-one
CID 97449565
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CID 118747233
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2-(3-fluorophenyl)-1-(2-morpholin-4-yl-7-azaspiro[3.5]nonan-7-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155848928
1-[2-(oxan-4-yl)-2,8-diazaspiro[4.5]decan-8-yl]-2-pyridin-3-ylethanone;bis(2,2,2-trifluoroacetic acid)
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8-[(3-fluorophenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 6466091
1-[4-(cyclopropylmethoxymethyl)-8-[(3-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155852208
2-[(3-fluorophenyl)methyl]-7-(oxan-4-ylmethoxy)-5-thia-2-azaspiro[3.4]octane;2,2,2-trifluoroacetic acid
CID 155859653
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CID 155832394

Frequently Asked Questions

What is the IUPAC name of 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155827535) is 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Fc1cccc(CN2CCC3(CC2)CCN(C2CCOC2)C3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KVPMTPXJCXARCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O.2C2HF3O2/c20-17-3-1-2-16(12-17)13-21-8-5-19(6-9-21)7-10-22(15-19)18-4-11-23-14-18;2*3-2(4,5)1(6)7/h1-3,12,18H,4-11,13-15H2;2*(H,6,7).
What are the key properties of 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 546.48 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-fluorophenyl)methyl]-2-(oxolan-3-yl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).