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

C22H24F3N3O6 — CID 42572797

IUPAC[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C22H24F3N3O6/c1-32-17-12-16(18(28(30)31)20(34-3)19(17)33-2)21(29)27-10-8-26(9-11-27)13-14-4-6-15(7-5-14)22(23,24)25/h4-7,12H,8-11,13H2,1-3H3
InChIKeyIHMJQWHFGVDGNJ-UHFFFAOYSA-N
MW483.44 g/mol
LogP3.60
Rot. Bonds7

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

[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (PubChem CID 42572797) has the molecular formula C22H24F3N3O6 and a molecular weight of 483.44 g/mol. Its IUPAC name is [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
PubChem CID42572797
Molecular FormulaC22H24F3N3O6
Molecular Weight483.44 g/mol
Exact Mass483.16
IUPAC Name[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C22H24F3N3O6/c1-32-17-12-16(18(28(30)31)20(34-3)19(17)33-2)21(29)27-10-8-26(9-11-27)13-14-4-6-15(7-5-14)22(23,24)25/h4-7,12H,8-11,13H2,1-3H3
InChIKeyIHMJQWHFGVDGNJ-UHFFFAOYSA-N
XLogP3.60
TPSA94.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24515622
[4-(furan-2-ylmethyl)piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 46536275
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 42572582
(2-chloro-4-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 24515367
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
furan-2-yl-[4-(3,4,5-trimethoxy-2-nitrobenzoyl)piperazin-1-yl]methanone
CID 34470441
(4-methylpiperidin-1-yl)-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 27669894
[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 28754
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone
CID 24552262
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]methanone
CID 24563248
(2,6-dimethoxyphenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone;oxalic acid
CID 17366616
methyl 3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzoate
CID 55760139

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The IUPAC name of [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone (CID 42572797) is [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone.
What is the SMILES notation for [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The canonical SMILES for [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is COc1cc(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
The InChIKey is IHMJQWHFGVDGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O6/c1-32-17-12-16(18(28(30)31)20(34-3)19(17)33-2)21(29)27-10-8-26(9-11-27)13-14-4-6-15(7-5-14)22(23,24)25/h4-7,12H,8-11,13H2,1-3H3.
What are the key properties of [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone?
[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone has a molecular weight of 483.44 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(3,4,5-trimethoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 42572797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).