N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate

C19H17F3N2O4 — CID 90479083

IUPACN-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate
SMILESO.O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O3.H2O/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27;/h1-6,10-15H,7H2,(H,23,25);1H2/t10-,11+,12+,13-,14-,15+;
InChIKeyQRHXYGPOQKLBJP-NPIFKJBVSA-N
MW394.35 g/mol
LogP1.58
Rot. Bonds2

About N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate

N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate (PubChem CID 90479083) has the molecular formula C19H17F3N2O4 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate.

Molecular Properties

Compound NameN-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate
PubChem CID90479083
Molecular FormulaC19H17F3N2O4
Molecular Weight394.35 g/mol
Exact Mass394.11
IUPAC NameN-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate
SMILESO.O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2O3.H2O/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27;/h1-6,10-15H,7H2,(H,23,25);1H2/t10-,11+,12+,13-,14-,15+;
InChIKeyQRHXYGPOQKLBJP-NPIFKJBVSA-N
XLogP1.58
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate?
The IUPAC name of N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate (CID 90479083) is N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate.
What is the SMILES notation for N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate?
The canonical SMILES for N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate is O.O=C(NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C[C@@H]34)[C@@H]2C1=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate?
The InChIKey is QRHXYGPOQKLBJP-NPIFKJBVSA-N. The full InChI is InChI=1S/C19H15F3N2O3.H2O/c20-19(21,22)9-3-1-8(2-4-9)16(25)23-24-17(26)14-10-5-6-11(13-7-12(10)13)15(14)18(24)27;/h1-6,10-15H,7H2,(H,23,25);1H2/t10-,11+,12+,13-,14-,15+;.
What are the key properties of N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate?
N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate has a molecular weight of 394.35 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,6S,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-4-(trifluoromethyl)benzamide;hydrate is sourced from PubChem (CID 90479083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).