phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate

C25H27F2N3O3 — CID 66692082

IUPACphenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)Oc2ccccc2)CC1)N1CCC(=Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C25H27F2N3O3/c26-20-6-7-23(27)19(17-20)16-18-8-12-29(13-9-18)24(31)28-21-10-14-30(15-11-21)25(32)33-22-4-2-1-3-5-22/h1-7,16-17,21H,8-15H2,(H,28,31)
InChIKeyIUFYXUARLHAIPC-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.82
Rot. Bonds3

About phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate

phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 66692082) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID66692082
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Namephenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESO=C(NC1CCN(C(=O)Oc2ccccc2)CC1)N1CCC(=Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C25H27F2N3O3/c26-20-6-7-23(27)19(17-20)16-18-8-12-29(13-9-18)24(31)28-21-10-14-30(15-11-21)25(32)33-22-4-2-1-3-5-22/h1-7,16-17,21H,8-15H2,(H,28,31)
InChIKeyIUFYXUARLHAIPC-UHFFFAOYSA-N
XLogP4.82
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate (CID 66692082) is phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate is O=C(NC1CCN(C(=O)Oc2ccccc2)CC1)N1CCC(=Cc2cc(F)ccc2F)CC1.
What is the InChIKey of phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is IUFYXUARLHAIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c26-20-6-7-23(27)19(17-20)16-18-8-12-29(13-9-18)24(31)28-21-10-14-30(15-11-21)25(32)33-22-4-2-1-3-5-22/h1-7,16-17,21H,8-15H2,(H,28,31).
What are the key properties of phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate?
phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[[4-[(2,5-difluorophenyl)methylidene]piperidine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 66692082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).