2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

C26H24F2N4O — CID 15105349

IUPAC2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn12
InChIInChI=1S/C26H24F2N4O/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)21-12-15-30(16-13-21)17-18-32-26(33)31-14-2-1-3-24(31)29-32/h1-11,14H,12-13,15-18H2
InChIKeyMRSMIJNADYUCNK-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.37
Rot. Bonds5

About 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 15105349) has the molecular formula C26H24F2N4O and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID15105349
Molecular FormulaC26H24F2N4O
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Name2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESO=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn12
InChIInChI=1S/C26H24F2N4O/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)21-12-15-30(16-13-21)17-18-32-26(33)31-14-2-1-3-24(31)29-32/h1-11,14H,12-13,15-18H2
InChIKeyMRSMIJNADYUCNK-UHFFFAOYSA-N
XLogP4.37
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 15105349) is 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is O=c1n(CCN2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2ccccn12.
What is the InChIKey of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is MRSMIJNADYUCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O/c27-22-8-4-19(5-9-22)25(20-6-10-23(28)11-7-20)21-12-15-30(16-13-21)17-18-32-26(33)31-14-2-1-3-24(31)29-32/h1-11,14H,12-13,15-18H2.
What are the key properties of 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 446.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 15105349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).