2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile

C21H24FN5O — CID 15105355

IUPAC2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(CCn2nc3n(c2=O)CCCC3)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN5O/c22-18-6-4-16(5-7-18)19(15-23)17-8-11-25(12-9-17)13-14-27-21(28)26-10-2-1-3-20(26)24-27/h4-7H,1-3,8-14H2
InChIKeyGYKSESGFSLRAGE-UHFFFAOYSA-N
MW381.46 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile

2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile (PubChem CID 15105355) has the molecular formula C21H24FN5O and a molecular weight of 381.46 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile
PubChem CID15105355
Molecular FormulaC21H24FN5O
Molecular Weight381.46 g/mol
Exact Mass381.20
IUPAC Name2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile
SMILESN#CC(=C1CCN(CCn2nc3n(c2=O)CCCC3)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H24FN5O/c22-18-6-4-16(5-7-18)19(15-23)17-8-11-25(12-9-17)13-14-27-21(28)26-10-2-1-3-20(26)24-27/h4-7H,1-3,8-14H2
InChIKeyGYKSESGFSLRAGE-UHFFFAOYSA-N
XLogP2.59
TPSA66.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile (CID 15105355) is 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile is N#CC(=C1CCN(CCn2nc3n(c2=O)CCCC3)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile?
The InChIKey is GYKSESGFSLRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O/c22-18-6-4-16(5-7-18)19(15-23)17-8-11-25(12-9-17)13-14-27-21(28)26-10-2-1-3-20(26)24-27/h4-7H,1-3,8-14H2.
What are the key properties of 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile?
2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile has a molecular weight of 381.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[1-[2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethyl]piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 15105355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).