tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate

C29H31FN4O3 — CID 86640043

IUPACtert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1
InChIInChI=1S/C29H31FN4O3/c1-29(2,3)37-28(35)34(18-8-12-21-9-5-4-6-10-21)25-20-23(16-17-31-25)27-33-32-26(36-27)15-14-22-11-7-13-24(30)19-22/h4-7,9-11,13,16-17,19-20H,8,12,14-15,18H2,1-3H3
InChIKeyPXRHPCZPNCHIJP-UHFFFAOYSA-N
MW502.59 g/mol
LogP6.43
Rot. Bonds9

About tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate

tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate (PubChem CID 86640043) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate
PubChem CID86640043
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC Nametert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1
InChIInChI=1S/C29H31FN4O3/c1-29(2,3)37-28(35)34(18-8-12-21-9-5-4-6-10-21)25-20-23(16-17-31-25)27-33-32-26(36-27)15-14-22-11-7-13-24(30)19-22/h4-7,9-11,13,16-17,19-20H,8,12,14-15,18H2,1-3H3
InChIKeyPXRHPCZPNCHIJP-UHFFFAOYSA-N
XLogP6.43
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate with MolForge

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Related Compounds

2-Phenyl-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162649027
2-(2,4-Difluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162657748
2-(4-Fluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162659720
2-(4-Pyridin-2-ylpiperazin-1-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 162660949
4-fluoro-N-[6-(5-methyl-1,3,4-oxadiazol-2-yl)isoquinolin-3-yl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 132055838
2-(3-fluoro-2-propan-2-ylphenyl)-7-[[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 157103341
1-[4-[3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]-1,2,4-oxadiazol-5-yl]phenyl]-N-methyl-N-(pyridin-4-ylmethyl)methanamine
CID 162722744
AChE-IN-63
CID 15990123
2-(4-Fluorophenyl)-5-{[4-(2-pyridyl)piperazino]methyl}-1,3,4-oxadiazole
CID 15990229
2-(2-Methylphenyl)-5-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 15990236
2-(4-Methylphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162646154
2-(3-Methylphenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,3,4-oxadiazole
CID 162652557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate (CID 86640043) is tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate is CC(C)(C)OC(=O)N(CCCc1ccccc1)c1cc(-c2nnc(CCc3cccc(F)c3)o2)ccn1.
What is the InChIKey of tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate?
The InChIKey is PXRHPCZPNCHIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-29(2,3)37-28(35)34(18-8-12-21-9-5-4-6-10-21)25-20-23(16-17-31-25)27-33-32-26(36-27)15-14-22-11-7-13-24(30)19-22/h4-7,9-11,13,16-17,19-20H,8,12,14-15,18H2,1-3H3.
What are the key properties of tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate?
tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate has a molecular weight of 502.59 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[5-[2-(3-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 86640043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).