benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate

C26H24F2N2O4 — CID 21145877

IUPACbenzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H24F2N2O4/c27-26(28,24(32)29-17-20-12-6-2-7-13-20)23(31)22(16-19-10-4-1-5-11-19)30-25(33)34-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,29,32)(H,30,33)
InChIKeyDVZYXCFGZKASRG-UHFFFAOYSA-N
MW466.48 g/mol
LogP4.04
Rot. Bonds10

About benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate

benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate (PubChem CID 21145877) has the molecular formula C26H24F2N2O4 and a molecular weight of 466.48 g/mol. Its IUPAC name is benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate
PubChem CID21145877
Molecular FormulaC26H24F2N2O4
Molecular Weight466.48 g/mol
Exact Mass466.17
IUPAC Namebenzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate
SMILESO=C(NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H24F2N2O4/c27-26(28,24(32)29-17-20-12-6-2-7-13-20)23(31)22(16-19-10-4-1-5-11-19)30-25(33)34-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,29,32)(H,30,33)
InChIKeyDVZYXCFGZKASRG-UHFFFAOYSA-N
XLogP4.04
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate (CID 21145877) is benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate is O=C(NC(Cc1ccccc1)C(=O)C(F)(F)C(=O)NCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is DVZYXCFGZKASRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O4/c27-26(28,24(32)29-17-20-12-6-2-7-13-20)23(31)22(16-19-10-4-1-5-11-19)30-25(33)34-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2,(H,29,32)(H,30,33).
What are the key properties of benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate?
benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 466.48 g/mol, XLogP of 4.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-(benzylamino)-4,4-difluoro-3,5-dioxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 21145877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).