[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate

C21H21FN4O4 — CID 68616464

IUPAC[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate
SMILESCOc1cccc(-c2nnc(C3CCCN3OC(=O)NCc3ccc(F)cc3)o2)c1
InChIInChI=1S/C21H21FN4O4/c1-28-17-5-2-4-15(12-17)19-24-25-20(29-19)18-6-3-11-26(18)30-21(27)23-13-14-7-9-16(22)10-8-14/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27)
InChIKeyKANXBEZVHBZDKS-UHFFFAOYSA-N
MW412.42 g/mol
LogP3.86
Rot. Bonds6

About [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate

[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate (PubChem CID 68616464) has the molecular formula C21H21FN4O4 and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate.

Molecular Properties

Compound Name[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate
PubChem CID68616464
Molecular FormulaC21H21FN4O4
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate
SMILESCOc1cccc(-c2nnc(C3CCCN3OC(=O)NCc3ccc(F)cc3)o2)c1
InChIInChI=1S/C21H21FN4O4/c1-28-17-5-2-4-15(12-17)19-24-25-20(29-19)18-6-3-11-26(18)30-21(27)23-13-14-7-9-16(22)10-8-14/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27)
InChIKeyKANXBEZVHBZDKS-UHFFFAOYSA-N
XLogP3.86
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate?
The IUPAC name of [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate (CID 68616464) is [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate.
What is the SMILES notation for [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate?
The canonical SMILES for [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate is COc1cccc(-c2nnc(C3CCCN3OC(=O)NCc3ccc(F)cc3)o2)c1.
What is the InChIKey of [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate?
The InChIKey is KANXBEZVHBZDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O4/c1-28-17-5-2-4-15(12-17)19-24-25-20(29-19)18-6-3-11-26(18)30-21(27)23-13-14-7-9-16(22)10-8-14/h2,4-5,7-10,12,18H,3,6,11,13H2,1H3,(H,23,27).
What are the key properties of [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate?
[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate has a molecular weight of 412.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidin-1-yl] N-[(4-fluorophenyl)methyl]carbamate is sourced from PubChem (CID 68616464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).