N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide

C25H24ClF3N2O3 — CID 2949656

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1
InChIInChI=1S/C25H24ClF3N2O3/c26-18-8-3-12(25(27,28)29)9-19(18)30-22(32)11-1-4-13(5-2-11)31-23(33)20-14-6-7-15(17-10-16(14)17)21(20)24(31)34/h3,6-9,11,13-17,20-21H,1-2,4-5,10H2,(H,30,32)
InChIKeyGJHDEJGKWLBNDO-UHFFFAOYSA-N
MW492.93 g/mol
LogP4.91
Rot. Bonds3

About N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide (PubChem CID 2949656) has the molecular formula C25H24ClF3N2O3 and a molecular weight of 492.93 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide
PubChem CID2949656
Molecular FormulaC25H24ClF3N2O3
Molecular Weight492.93 g/mol
Exact Mass492.14
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1
InChIInChI=1S/C25H24ClF3N2O3/c26-18-8-3-12(25(27,28)29)9-19(18)30-22(32)11-1-4-13(5-2-11)31-23(33)20-14-6-7-15(17-10-16(14)17)21(20)24(31)34/h3,6-9,11,13-17,20-21H,1-2,4-5,10H2,(H,30,32)
InChIKeyGJHDEJGKWLBNDO-UHFFFAOYSA-N
XLogP4.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.93
LogP ≤ 54.91
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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Related Compounds

N-(2,5-dichlorophenyl)-4-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
CID 98449124
N-(2,3-dichlorophenyl)-4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexane-1-carboxamide
CID 124713960
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzamide
CID 124717645
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124714379
4-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-phenylcyclohexane-1-carboxamide
CID 98157524
3-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 66033051
N-(2,5-dichlorophenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 3321542
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 106738599
N-[2-chloro-5-(trifluoromethyl)phenyl]-1-phenylpiperidine-4-carboxamide
CID 17152284
1-(4-tert-butylbenzoyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 126059758
(3R)-1-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 1102170
ethyl 4-[[4-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]cyclohexanecarbonyl]amino]benzoate
CID 98166014

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide (CID 2949656) is N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C1CCC(N2C(=O)C3C4C=CC(C5CC45)C3C2=O)CC1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide?
The InChIKey is GJHDEJGKWLBNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N2O3/c26-18-8-3-12(25(27,28)29)9-19(18)30-22(32)11-1-4-13(5-2-11)31-23(33)20-14-6-7-15(17-10-16(14)17)21(20)24(31)34/h3,6-9,11,13-17,20-21H,1-2,4-5,10H2,(H,30,32).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide has a molecular weight of 492.93 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 2949656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).