but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

C30H32F2N4O6 — CID 67837005

IUPACbut-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2nc3n(c2=O)CCCC3)CC1c1ccc(F)cc1
InChIInChI=1S/C26H28F2N4O2.C4H4O4/c27-20-8-4-18(5-9-20)23-17-30(14-12-22(23)25(33)19-6-10-21(28)11-7-19)15-16-32-26(34)31-13-2-1-3-24(31)29-32;5-3(6)1-2-4(7)8/h4-11,22-23H,1-3,12-17H2;1-2H,(H,5,6)(H,7,8)
InChIKeyKZVXSCMECOCUQS-UHFFFAOYSA-N
MW582.60 g/mol
LogP3.36
Rot. Bonds8

About but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one

but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 67837005) has the molecular formula C30H32F2N4O6 and a molecular weight of 582.60 g/mol. Its IUPAC name is but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID67837005
Molecular FormulaC30H32F2N4O6
Molecular Weight582.60 g/mol
Exact Mass582.23
IUPAC Namebut-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2nc3n(c2=O)CCCC3)CC1c1ccc(F)cc1
InChIInChI=1S/C26H28F2N4O2.C4H4O4/c27-20-8-4-18(5-9-20)23-17-30(14-12-22(23)25(33)19-6-10-21(28)11-7-19)15-16-32-26(34)31-13-2-1-3-24(31)29-32;5-3(6)1-2-4(7)8/h4-11,22-23H,1-3,12-17H2;1-2H,(H,5,6)(H,7,8)
InChIKeyKZVXSCMECOCUQS-UHFFFAOYSA-N
XLogP3.36
TPSA134.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 67837005) is but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=C(O)C=CC(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2nc3n(c2=O)CCCC3)CC1c1ccc(F)cc1.
What is the InChIKey of but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is KZVXSCMECOCUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O2.C4H4O4/c27-20-8-4-18(5-9-20)23-17-30(14-12-22(23)25(33)19-6-10-21(28)11-7-19)15-16-32-26(34)31-13-2-1-3-24(31)29-32;5-3(6)1-2-4(7)8/h4-11,22-23H,1-3,12-17H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one?
but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 582.60 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[2-[4-(4-fluorobenzoyl)-3-(4-fluorophenyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 67837005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).