[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C21H22F3N3O5 — CID 87768619

IUPAC[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1OCCCO)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3N3O5/c22-21(23,24)15-2-4-16(5-3-15)25-8-10-26(11-9-25)20(29)18-14-17(27(30)31)6-7-19(18)32-13-1-12-28/h2-7,14,28H,1,8-13H2
InChIKeyRFGSHDXAWPMRNU-UHFFFAOYSA-N
MW453.42 g/mol
LogP3.34
Rot. Bonds7

About [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 87768619) has the molecular formula C21H22F3N3O5 and a molecular weight of 453.42 g/mol. Its IUPAC name is [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID87768619
Molecular FormulaC21H22F3N3O5
Molecular Weight453.42 g/mol
Exact Mass453.15
IUPAC Name[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1OCCCO)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3N3O5/c22-21(23,24)15-2-4-16(5-3-15)25-8-10-26(11-9-25)20(29)18-14-17(27(30)31)6-7-19(18)32-13-1-12-28/h2-7,14,28H,1,8-13H2
InChIKeyRFGSHDXAWPMRNU-UHFFFAOYSA-N
XLogP3.34
TPSA96.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,2-difluoroethoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone;(2-hydroxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 87768539
(2-cyclopentyloxy-5-nitrophenyl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 69039574
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
(2-methoxy-5-nitrophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9255492
4-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 167913460
1-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021647
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
4-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 79203278
(2-chloro-4-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515367
[4-(4-nitrophenyl)piperazin-1-yl]-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 26199826
[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl] 2-chloro-5-nitrobenzoate
CID 34121265
[2-(dimethylamino)-5-nitrophenyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 29228566

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 87768619) is [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1OCCCO)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is RFGSHDXAWPMRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O5/c22-21(23,24)15-2-4-16(5-3-15)25-8-10-26(11-9-25)20(29)18-14-17(27(30)31)6-7-19(18)32-13-1-12-28/h2-7,14,28H,1,8-13H2.
What are the key properties of [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 453.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxypropoxy)-5-nitrophenyl]-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87768619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).