[4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

C21H28F3N5O2 — CID 44523979

IUPAC[4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESCCN(CC)CCCN1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C21H28F3N5O2/c1-3-27(4-2)9-6-10-28-11-13-29(14-12-28)19(30)17-8-5-7-16(15-17)18-25-20(31-26-18)21(22,23)24/h5,7-8,15H,3-4,6,9-14H2,1-2H3
InChIKeyDIWSKHVYMDRMKN-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.25
Rot. Bonds8

About [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

[4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 44523979) has the molecular formula C21H28F3N5O2 and a molecular weight of 439.48 g/mol. Its IUPAC name is [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID44523979
Molecular FormulaC21H28F3N5O2
Molecular Weight439.48 g/mol
Exact Mass439.22
IUPAC Name[4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESCCN(CC)CCCN1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1
InChIInChI=1S/C21H28F3N5O2/c1-3-27(4-2)9-6-10-28-11-13-29(14-12-28)19(30)17-8-5-7-16(15-17)18-25-20(31-26-18)21(22,23)24/h5,7-8,15H,3-4,6,9-14H2,1-2H3
InChIKeyDIWSKHVYMDRMKN-UHFFFAOYSA-N
XLogP3.25
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 44523979) is [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is CCN(CC)CCCN1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1.
What is the InChIKey of [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is DIWSKHVYMDRMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N5O2/c1-3-27(4-2)9-6-10-28-11-13-29(14-12-28)19(30)17-8-5-7-16(15-17)18-25-20(31-26-18)21(22,23)24/h5,7-8,15H,3-4,6,9-14H2,1-2H3.
What are the key properties of [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
[4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 439.48 g/mol, XLogP of 3.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(diethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 44523979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).