1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone

C23H22F3N5O4 — CID 52908466

IUPAC1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22F3N5O4/c1-14(22-27-21(28-35-22)17-4-3-5-18(12-17)23(24,25)26)29-8-10-30(11-9-29)19-7-6-16(15(2)32)13-20(19)31(33)34/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyOLGYBSQJFMVGCB-AWEZNQCLSA-N
MW489.45 g/mol
LogP4.75
Rot. Bonds6

About 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone

1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone (PubChem CID 52908466) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
PubChem CID52908466
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H22F3N5O4/c1-14(22-27-21(28-35-22)17-4-3-5-18(12-17)23(24,25)26)29-8-10-30(11-9-29)19-7-6-16(15(2)32)13-20(19)31(33)34/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1
InChIKeyOLGYBSQJFMVGCB-AWEZNQCLSA-N
XLogP4.75
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone (CID 52908466) is 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN([C@@H](C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone?
The InChIKey is OLGYBSQJFMVGCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-14(22-27-21(28-35-22)17-4-3-5-18(12-17)23(24,25)26)29-8-10-30(11-9-29)19-7-6-16(15(2)32)13-20(19)31(33)34/h3-7,12-14H,8-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone?
1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone has a molecular weight of 489.45 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[4-[(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 52908466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).