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

C25H21F3N2O4 — CID 98320334

IUPACN-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H21F3N2O4/c1-34-19-7-2-4-16(11-19)22(31)29(18-6-3-5-17(12-18)25(26,27)28)13-30-23(32)20-14-8-9-15(10-14)21(20)24(30)33/h2-9,11-12,14-15,20-21H,10,13H2,1H3/t14-,15-,20-,21+/m0/s1
InChIKeyULLLQKAXELGNSP-LATRNWQMSA-N
MW470.45 g/mol
LogP4.13
Rot. Bonds5

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

N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 98320334) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID98320334
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC NameN-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H21F3N2O4/c1-34-19-7-2-4-16(11-19)22(31)29(18-6-3-5-17(12-18)25(26,27)28)13-30-23(32)20-14-8-9-15(10-14)21(20)24(30)33/h2-9,11-12,14-15,20-21H,10,13H2,1H3/t14-,15-,20-,21+/m0/s1
InChIKeyULLLQKAXELGNSP-LATRNWQMSA-N
XLogP4.13
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807917
N-[[(1R,2R,6S,7R,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(4-methylphenyl)benzamide
CID 100807918
N-(4-bromophenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
CID 19646380
N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124715812
N-[[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoro-N-[3-(trifluoromethyl)phenyl]acetamide
CID 98106146
4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide
CID 19646477
N-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 124714414
N-[[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 100807973
N-[[(1S,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-3-methoxy-N-(2-methoxyphenyl)benzamide
CID 98106644
4-[[3-(trifluoromethyl)anilino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66524073
N-(5-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-3-methoxybenzamide
CID 19646440
[2-(3-methoxyphenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3426496

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide (CID 98320334) is N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is COc1cccc(C(=O)N(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is ULLLQKAXELGNSP-LATRNWQMSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-34-19-7-2-4-16(11-19)22(31)29(18-6-3-5-17(12-18)25(26,27)28)13-30-23(32)20-14-8-9-15(10-14)21(20)24(30)33/h2-9,11-12,14-15,20-21H,10,13H2,1H3/t14-,15-,20-,21+/m0/s1.
What are the key properties of N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide?
N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 470.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 98320334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).