tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate

C25H31F2N3O5 — CID 14720152

IUPACtert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
SMILESCC(=O)NCC(F)(F)C(O)C(Cc1ccc(NC(=O)OC(C)(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H31F2N3O5/c1-16(31)28-15-25(26,27)21(32)20(30-22(33)18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)29-23(34)35-24(2,3)4/h5-13,20-21,32H,14-15H2,1-4H3,(H,28,31)(H,29,34)(H,30,33)
InChIKeyGAELLWQMDSDUOC-UHFFFAOYSA-N
MW491.54 g/mol
LogP3.51
Rot. Bonds9

About tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate

tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate (PubChem CID 14720152) has the molecular formula C25H31F2N3O5 and a molecular weight of 491.54 g/mol. Its IUPAC name is tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
PubChem CID14720152
Molecular FormulaC25H31F2N3O5
Molecular Weight491.54 g/mol
Exact Mass491.22
IUPAC Nametert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate
SMILESCC(=O)NCC(F)(F)C(O)C(Cc1ccc(NC(=O)OC(C)(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C25H31F2N3O5/c1-16(31)28-15-25(26,27)21(32)20(30-22(33)18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)29-23(34)35-24(2,3)4/h5-13,20-21,32H,14-15H2,1-4H3,(H,28,31)(H,29,34)(H,30,33)
InChIKeyGAELLWQMDSDUOC-UHFFFAOYSA-N
XLogP3.51
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate (CID 14720152) is tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate is CC(=O)NCC(F)(F)C(O)C(Cc1ccc(NC(=O)OC(C)(C)C)cc1)NC(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
The InChIKey is GAELLWQMDSDUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O5/c1-16(31)28-15-25(26,27)21(32)20(30-22(33)18-8-6-5-7-9-18)14-17-10-12-19(13-11-17)29-23(34)35-24(2,3)4/h5-13,20-21,32H,14-15H2,1-4H3,(H,28,31)(H,29,34)(H,30,33).
What are the key properties of tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate?
tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate has a molecular weight of 491.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-acetamido-2-benzamido-4,4-difluoro-3-hydroxypentyl)phenyl]carbamate is sourced from PubChem (CID 14720152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).