[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C19H20F3N3O3 — CID 11915596

IUPAC[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-4-16(17(11-14)25(27)28)23-5-7-24(8-6-23)18(26)15-10-12-1-2-13(15)9-12/h1-4,11-13,15H,5-10H2/t12-,13+,15+/m1/s1
InChIKeyHJBJHCYIVDSQEA-IPYPFGDCSA-N
MW395.38 g/mol
LogP3.47
Rot. Bonds3

About [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 11915596) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID11915596
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-4-16(17(11-14)25(27)28)23-5-7-24(8-6-23)18(26)15-10-12-1-2-13(15)9-12/h1-4,11-13,15H,5-10H2/t12-,13+,15+/m1/s1
InChIKeyHJBJHCYIVDSQEA-IPYPFGDCSA-N
XLogP3.47
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120549160
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]methanone
CID 98307260
[2-(2-chlorophenyl)cyclopropyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
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CID 133279907
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
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2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(4-aminophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 119684221
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 11915596) is [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C([C@H]1C[C@@H]2C=C[C@H]1C2)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is HJBJHCYIVDSQEA-IPYPFGDCSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-4-16(17(11-14)25(27)28)23-5-7-24(8-6-23)18(26)15-10-12-1-2-13(15)9-12/h1-4,11-13,15H,5-10H2/t12-,13+,15+/m1/s1.
What are the key properties of [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 395.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11915596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).