2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

C21H22F3N5O2 — CID 26622402

IUPAC2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@@H](C)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)o2)cc1
InChIInChI=1S/C21H22F3N5O2/c1-14(19-26-27-20(31-19)15-3-6-17(30-2)7-4-15)28-9-11-29(12-10-28)18-8-5-16(13-25-18)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyFGMHNIOZDJADQW-CQSZACIVSA-N
MW433.43 g/mol
LogP4.04
Rot. Bonds5

About 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole

2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (PubChem CID 26622402) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
PubChem CID26622402
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC Name2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole
SMILESCOc1ccc(-c2nnc([C@@H](C)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)o2)cc1
InChIInChI=1S/C21H22F3N5O2/c1-14(19-26-27-20(31-19)15-3-6-17(30-2)7-4-15)28-9-11-29(12-10-28)18-8-5-16(13-25-18)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyFGMHNIOZDJADQW-CQSZACIVSA-N
XLogP4.04
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole (CID 26622402) is 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is COc1ccc(-c2nnc([C@@H](C)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)o2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
The InChIKey is FGMHNIOZDJADQW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-14(19-26-27-20(31-19)15-3-6-17(30-2)7-4-15)28-9-11-29(12-10-28)18-8-5-16(13-25-18)21(22,23)24/h3-8,13-14H,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole?
2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole has a molecular weight of 433.43 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-5-[(1R)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 26622402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).