2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole

C17H20F3N5O — CID 47522195

IUPAC2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3nnc(C4CC4)o3)CC2)nc1
InChIInChI=1S/C17H20F3N5O/c18-17(19,20)13-4-5-14(21-10-13)25-7-1-6-24(8-9-25)11-15-22-23-16(26-15)12-2-3-12/h4-5,10,12H,1-3,6-9,11H2
InChIKeySUEDOQWDJMXDLK-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.07
Rot. Bonds4

About 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole

2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (PubChem CID 47522195) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
PubChem CID47522195
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole
SMILESFC(F)(F)c1ccc(N2CCCN(Cc3nnc(C4CC4)o3)CC2)nc1
InChIInChI=1S/C17H20F3N5O/c18-17(19,20)13-4-5-14(21-10-13)25-7-1-6-24(8-9-25)11-15-22-23-16(26-15)12-2-3-12/h4-5,10,12H,1-3,6-9,11H2
InChIKeySUEDOQWDJMXDLK-UHFFFAOYSA-N
XLogP3.07
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole (CID 47522195) is 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is FC(F)(F)c1ccc(N2CCCN(Cc3nnc(C4CC4)o3)CC2)nc1.
What is the InChIKey of 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
The InChIKey is SUEDOQWDJMXDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O/c18-17(19,20)13-4-5-14(21-10-13)25-7-1-6-24(8-9-25)11-15-22-23-16(26-15)12-2-3-12/h4-5,10,12H,1-3,6-9,11H2.
What are the key properties of 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole?
2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole has a molecular weight of 367.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 47522195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).