2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid

C17H18F4N2O5 — CID 155853980

IUPAC2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCC2(CC2C(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C15H17FN2O3.C2HF3O2/c16-10-2-1-3-11(6-10)17-14(21)12-7-15(12)4-5-18(9-15)8-13(19)20;3-2(4,5)1(6)7/h1-3,6,12H,4-5,7-9H2,(H,17,21)(H,19,20);(H,6,7)
InChIKeyAKQMGYKQISTGBN-UHFFFAOYSA-N
MW406.33 g/mol
LogP2.19
Rot. Bonds4

About 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 155853980) has the molecular formula C17H18F4N2O5 and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID155853980
Molecular FormulaC17H18F4N2O5
Molecular Weight406.33 g/mol
Exact Mass406.12
IUPAC Name2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CN1CCC2(CC2C(=O)Nc2cccc(F)c2)C1
InChIInChI=1S/C15H17FN2O3.C2HF3O2/c16-10-2-1-3-11(6-10)17-14(21)12-7-15(12)4-5-18(9-15)8-13(19)20;3-2(4,5)1(6)7/h1-3,6,12H,4-5,7-9H2,(H,17,21)(H,19,20);(H,6,7)
InChIKeyAKQMGYKQISTGBN-UHFFFAOYSA-N
XLogP2.19
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid
CID 131663328
(2S,3S)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492919
(2S,3R)-5-benzoyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492920
(2R,3R)-N-(3-fluorophenyl)-5-(3-phenylpropanoyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97396709
2-N-(3-fluorophenyl)-5-N-[(3-fluorophenyl)methyl]-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 131646523
2-[6-[(3-fluorophenyl)carbamoyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]acetic acid
CID 134077528
(2S,3S)-5-(4-ethylphenyl)sulfonyl-N-(3-fluorophenyl)-5-azaspiro[2.4]heptane-2-carboxamide
CID 97492949
2-[(3R,5R)-3-(3-fluoroanilino)-1-oxa-7-azaspiro[4.4]nonan-7-yl]acetic acid
CID 97486903
N-(3-fluorophenyl)-6-(1H-indol-3-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126463005
(2R,3S)-5-N-(3-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492855
(2S,3R)-5-N-(3-fluorophenyl)-2-N-(furan-2-ylmethyl)-5-azaspiro[2.4]heptane-2,5-dicarboxamide
CID 97492854
(2S)-6-[2-(tert-butylamino)-2-oxoethyl]-N-[3-fluoro-5-(trifluoromethyl)phenyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 129116156

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 155853980) is 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CN1CCC2(CC2C(=O)Nc2cccc(F)c2)C1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is AKQMGYKQISTGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O3.C2HF3O2/c16-10-2-1-3-11(6-10)17-14(21)12-7-15(12)4-5-18(9-15)8-13(19)20;3-2(4,5)1(6)7/h1-3,6,12H,4-5,7-9H2,(H,17,21)(H,19,20);(H,6,7).
What are the key properties of 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 406.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)carbamoyl]-5-azaspiro[2.4]heptan-5-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).