(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C23H18F3N3O4 — CID 124775115

IUPAC(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(NCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)15-3-1-2-12(8-15)11-27-17-7-6-16(10-18(17)29(32)33)28-21(30)19-13-4-5-14(9-13)20(19)22(28)31/h1-8,10,13-14,19-20,27H,9,11H2/t13-,14-,19+,20+/m0/s1
InChIKeyPGCWJGRHCYLBAU-AFHBHXEDSA-N
MW457.41 g/mol
LogP4.54
Rot. Bonds5

About (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 124775115) has the molecular formula C23H18F3N3O4 and a molecular weight of 457.41 g/mol. Its IUPAC name is (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID124775115
Molecular FormulaC23H18F3N3O4
Molecular Weight457.41 g/mol
Exact Mass457.12
IUPAC Name(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccc(NCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C23H18F3N3O4/c24-23(25,26)15-3-1-2-12(8-15)11-27-17-7-6-16(10-18(17)29(32)33)28-21(30)19-13-4-5-14(9-13)20(19)22(28)31/h1-8,10,13-14,19-20,27H,9,11H2/t13-,14-,19+,20+/m0/s1
InChIKeyPGCWJGRHCYLBAU-AFHBHXEDSA-N
XLogP4.54
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
(1R,2S,6R,7R)-4-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365005
4-[3-nitro-4-(pyridin-2-ylmethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5323407
(1R,2S,6R,7R)-4-[4-(2-benzylsulfanylethylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365356
(1R,2S,6S,7R)-4-[4-[2-(2-fluorophenyl)ethylamino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365308
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(1R,2R,6R,7R)-4-[4-[[(1S)-1,2-diphenylethyl]amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775262
(1R,2S,6S,7R)-4-[4-(3-methylanilino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365219
3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]benzonitrile
CID 43025683
(1R,2R,6R,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775257
(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365257
(1R,2R,6R,7R)-4-[3-nitro-4-(4-phenylmethoxyanilino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775270

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 124775115) is (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccc(NCc3cccc(C(F)(F)F)c3)c([N+](=O)[O-])c1)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PGCWJGRHCYLBAU-AFHBHXEDSA-N. The full InChI is InChI=1S/C23H18F3N3O4/c24-23(25,26)15-3-1-2-12(8-15)11-27-17-7-6-16(10-18(17)29(32)33)28-21(30)19-13-4-5-14(9-13)20(19)22(28)31/h1-8,10,13-14,19-20,27H,9,11H2/t13-,14-,19+,20+/m0/s1.
What are the key properties of (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 457.41 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-4-[3-nitro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 124775115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).