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

C21H21FN4O3 — CID 71088336

IUPACtert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc(-c3ccc(-c4cccc(F)c4)cn3)no2)CC1
InChIInChI=1S/C21H21FN4O3/c1-20(2,3)28-19(27)25-21(9-10-21)18-24-17(26-29-18)16-8-7-14(12-23-16)13-5-4-6-15(22)11-13/h4-8,11-12H,9-10H2,1-3H3,(H,25,27)
InChIKeyFWHLSYHYIFLLEF-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.45
Rot. Bonds4

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

tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate (PubChem CID 71088336) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate
PubChem CID71088336
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Nametert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2nc(-c3ccc(-c4cccc(F)c4)cn3)no2)CC1
InChIInChI=1S/C21H21FN4O3/c1-20(2,3)28-19(27)25-21(9-10-21)18-24-17(26-29-18)16-8-7-14(12-23-16)13-5-4-6-15(22)11-13/h4-8,11-12H,9-10H2,1-3H3,(H,25,27)
InChIKeyFWHLSYHYIFLLEF-UHFFFAOYSA-N
XLogP4.45
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate (CID 71088336) is tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2nc(-c3ccc(-c4cccc(F)c4)cn3)no2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate?
The InChIKey is FWHLSYHYIFLLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-20(2,3)28-19(27)25-21(9-10-21)18-24-17(26-29-18)16-8-7-14(12-23-16)13-5-4-6-15(22)11-13/h4-8,11-12H,9-10H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate?
tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate has a molecular weight of 396.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[5-(3-fluorophenyl)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]cyclopropyl]carbamate is sourced from PubChem (CID 71088336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).