2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid

C20H22F3N3O5 — CID 118176906

IUPAC2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C20H22F3N3O5/c21-20(22,23)14-5-4-12(9-24-14)11-26-18(31)16(17(30)25-10-15(28)29)13(27)8-19(26)6-2-1-3-7-19/h4-5,9,27H,1-3,6-8,10-11H2,(H,25,30)(H,28,29)
InChIKeyMXKQDUPBABCMGR-UHFFFAOYSA-N
MW441.41 g/mol
LogP2.55
Rot. Bonds5

About 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid

2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (PubChem CID 118176906) has the molecular formula C20H22F3N3O5 and a molecular weight of 441.41 g/mol. Its IUPAC name is 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
PubChem CID118176906
Molecular FormulaC20H22F3N3O5
Molecular Weight441.41 g/mol
Exact Mass441.15
IUPAC Name2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)nc2)C1=O
InChIInChI=1S/C20H22F3N3O5/c21-20(22,23)14-5-4-12(9-24-14)11-26-18(31)16(17(30)25-10-15(28)29)13(27)8-19(26)6-2-1-3-7-19/h4-5,9,27H,1-3,6-8,10-11H2,(H,25,30)(H,28,29)
InChIKeyMXKQDUPBABCMGR-UHFFFAOYSA-N
XLogP2.55
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[[8-hydroxy-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176887
2-[[2,4-dioxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undecane-3-carbonyl]amino]acetic acid
CID 123645390
2-[[8-hydroxy-6-oxo-5-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5-azaspiro[3.5]non-7-ene-7-carbonyl]amino]acetic acid
CID 118176898
2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118113220
2-[[4-[[4-(cyclopropylmethoxy)phenyl]methyl]-7-hydroxy-5-oxo-4-azaspiro[2.5]oct-6-ene-6-carbonyl]amino]acetic acid
CID 118177011
2-[[11-hydroxy-9-oxo-8-[(4-phenylphenyl)methyl]-8-azaspiro[5.6]dodec-10-ene-10-carbonyl]amino]acetic acid
CID 118177044
2-[[1-[(4-cyclopropylphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176968
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-5,7-dihydrothieno[3,4-b]pyridine-3-carbonyl]amino]acetic acid
CID 54747832
2-[[1-[[4-(difluoromethoxy)phenyl]methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176927
2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
CID 118113223
2-[[1-[(3-chloro-4-methoxyphenyl)methyl]-4-hydroxy-2,2-dimethyl-6-oxo-3H-pyridine-5-carbonyl]amino]acetic acid
CID 118176959
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709

Frequently Asked Questions

What is the IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (CID 118176906) is 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1=C(O)CC2(CCCCC2)N(Cc2ccc(C(F)(F)F)nc2)C1=O.
What is the InChIKey of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
The InChIKey is MXKQDUPBABCMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O5/c21-20(22,23)14-5-4-12(9-24-14)11-26-18(31)16(17(30)25-10-15(28)29)13(27)8-19(26)6-2-1-3-7-19/h4-5,9,27H,1-3,6-8,10-11H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?
2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid has a molecular weight of 441.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-hydroxy-2-oxo-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1-azaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118176906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).