4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide

C28H32F2N6O — CID 66692708

IUPAC4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(c2ccc(CCn3ccnn3)cc2)CC1)N1CCC(=Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C28H32F2N6O/c29-24-3-6-27(30)23(20-24)19-22-7-13-35(14-8-22)28(37)32-25-10-15-34(16-11-25)26-4-1-21(2-5-26)9-17-36-18-12-31-33-36/h1-6,12,18-20,25H,7-11,13-17H2,(H,32,37)
InChIKeyXQRGCKYPCATWRV-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.66
Rot. Bonds6

About 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide

4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide (PubChem CID 66692708) has the molecular formula C28H32F2N6O and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide
PubChem CID66692708
Molecular FormulaC28H32F2N6O
Molecular Weight506.60 g/mol
Exact Mass506.26
IUPAC Name4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide
SMILESO=C(NC1CCN(c2ccc(CCn3ccnn3)cc2)CC1)N1CCC(=Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C28H32F2N6O/c29-24-3-6-27(30)23(20-24)19-22-7-13-35(14-8-22)28(37)32-25-10-15-34(16-11-25)26-4-1-21(2-5-26)9-17-36-18-12-31-33-36/h1-6,12,18-20,25H,7-11,13-17H2,(H,32,37)
InChIKeyXQRGCKYPCATWRV-UHFFFAOYSA-N
XLogP4.66
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide?
The IUPAC name of 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide (CID 66692708) is 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide is O=C(NC1CCN(c2ccc(CCn3ccnn3)cc2)CC1)N1CCC(=Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide?
The InChIKey is XQRGCKYPCATWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O/c29-24-3-6-27(30)23(20-24)19-22-7-13-35(14-8-22)28(37)32-25-10-15-34(16-11-25)26-4-1-21(2-5-26)9-17-36-18-12-31-33-36/h1-6,12,18-20,25H,7-11,13-17H2,(H,32,37).
What are the key properties of 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide?
4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide has a molecular weight of 506.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-difluorophenyl)methylidene]-N-[1-[4-[2-(triazol-1-yl)ethyl]phenyl]piperidin-4-yl]piperidine-1-carboxamide is sourced from PubChem (CID 66692708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).