N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide

C20H16ClF3N2O3 — CID 98106081

IUPACN-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C20H16ClF3N2O3/c21-13-3-1-2-4-14(13)25(19(29)20(22,23)24)8-26-17(27)15-9-5-6-10(12-7-11(9)12)16(15)18(26)28/h1-6,9-12,15-16H,7-8H2/t9-,10+,11-,12-,15+,16+/m1/s1
InChIKeyJVRDQUOEXUDOPB-KXBVSSMTSA-N
MW424.81 g/mol
LogP3.25
Rot. Bonds3

About N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide

N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 98106081) has the molecular formula C20H16ClF3N2O3 and a molecular weight of 424.81 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID98106081
Molecular FormulaC20H16ClF3N2O3
Molecular Weight424.81 g/mol
Exact Mass424.08
IUPAC NameN-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1Cl
InChIInChI=1S/C20H16ClF3N2O3/c21-13-3-1-2-4-14(13)25(19(29)20(22,23)24)8-26-17(27)15-9-5-6-10(12-7-11(9)12)16(15)18(26)28/h1-6,9-12,15-16H,7-8H2/t9-,10+,11-,12-,15+,16+/m1/s1
InChIKeyJVRDQUOEXUDOPB-KXBVSSMTSA-N
XLogP3.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

N-(3-chloro-2-methylphenyl)-N-[[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 100808020
N-(3-chloro-2-methylphenyl)-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]-2,2,2-trifluoroacetamide
CID 124774010
N-[[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-ethylphenyl)-2,2,2-trifluoroacetamide
CID 124721124
N-(2,3-dimethylphenyl)-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-trifluoroacetamide
CID 98106128
N-(3-chlorophenyl)-N-[[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 100807998
N-(2,4-dimethylphenyl)-N-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 124720913
N-(3-chloro-4-methylphenyl)-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]-2,2,2-trifluoroacetamide
CID 124712736
N-(3-chloro-4-methylphenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106085
N-(2,6-dimethylphenyl)-N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 98106520
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-(4-fluorophenyl)acetamide
CID 124720366
2-chloro-N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-phenylbenzamide
CID 98106563
N-[[(1R,2S,6S,7R,8R,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-methylphenyl)acetamide
CID 100808012

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 98106081) is N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide is O=C1[C@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@H]34)[C@@H]2C(=O)N1CN(C(=O)C(F)(F)F)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is JVRDQUOEXUDOPB-KXBVSSMTSA-N. The full InChI is InChI=1S/C20H16ClF3N2O3/c21-13-3-1-2-4-14(13)25(19(29)20(22,23)24)8-26-17(27)15-9-5-6-10(12-7-11(9)12)16(15)18(26)28/h1-6,9-12,15-16H,7-8H2/t9-,10+,11-,12-,15+,16+/m1/s1.
What are the key properties of N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 424.81 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-[[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 98106081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).