4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

C25H21F3N4O5 — CID 27088277

IUPAC4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21F3N4O5/c26-25(27,28)16-2-1-3-17(12-16)30-22(33)15-6-7-18(19(11-15)32(36)37)29-8-9-31-23(34)20-13-4-5-14(10-13)21(20)24(31)35/h1-7,11-14,20-21,29H,8-10H2,(H,30,33)/t13-,14+,20-,21-/m0/s1
InChIKeyZOPULRBHQREEAY-ZVLVQXPOSA-N
MW514.46 g/mol
LogP4.08
Rot. Bonds7

About 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide

4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 27088277) has the molecular formula C25H21F3N4O5 and a molecular weight of 514.46 g/mol. Its IUPAC name is 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID27088277
Molecular FormulaC25H21F3N4O5
Molecular Weight514.46 g/mol
Exact Mass514.15
IUPAC Name4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H21F3N4O5/c26-25(27,28)16-2-1-3-17(12-16)30-22(33)15-6-7-18(19(11-15)32(36)37)29-8-9-31-23(34)20-13-4-5-14(10-13)21(20)24(31)35/h1-7,11-14,20-21,29H,8-10H2,(H,30,33)/t13-,14+,20-,21-/m0/s1
InChIKeyZOPULRBHQREEAY-ZVLVQXPOSA-N
XLogP4.08
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-4-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98171786
N-(3-chloro-4-methylphenyl)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitrobenzamide
CID 98165673
4-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propylamino]-N-(4-methoxyphenyl)-3-nitrobenzamide
CID 2968642
4-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]-3-nitro-N-[2-(trifluoromethyl)phenyl]benzamide
CID 51560670
4-[[3-(trifluoromethyl)anilino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66524073
(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
4-[2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]ethylamino]-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 27058026
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 7900719
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124581719
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide (CID 27088277) is 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ZOPULRBHQREEAY-ZVLVQXPOSA-N. The full InChI is InChI=1S/C25H21F3N4O5/c26-25(27,28)16-2-1-3-17(12-16)30-22(33)15-6-7-18(19(11-15)32(36)37)29-8-9-31-23(34)20-13-4-5-14(10-13)21(20)24(31)35/h1-7,11-14,20-21,29H,8-10H2,(H,30,33)/t13-,14+,20-,21-/m0/s1.
What are the key properties of 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 514.46 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethylamino]-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 27088277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).