(4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one

C19H22F3N3O — CID 154694413

IUPAC(4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one
SMILESCC[C@H]1CC2=C(C1)N1CCNC1N(Cc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H22F3N3O/c1-2-12-9-15-16(10-12)24-8-7-23-18(24)25(17(15)26)11-13-3-5-14(6-4-13)19(20,21)22/h3-6,12,18,23H,2,7-11H2,1H3/t12-,18?/m0/s1
InChIKeyFMNPWGGZFTUZEU-RSXQAXDFSA-N
MW365.40 g/mol
LogP3.31
Rot. Bonds3

About (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one

(4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one (PubChem CID 154694413) has the molecular formula C19H22F3N3O and a molecular weight of 365.40 g/mol. Its IUPAC name is (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one.

Molecular Properties

Compound Name(4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one
PubChem CID154694413
Molecular FormulaC19H22F3N3O
Molecular Weight365.40 g/mol
Exact Mass365.17
IUPAC Name(4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one
SMILESCC[C@H]1CC2=C(C1)N1CCNC1N(Cc1ccc(C(F)(F)F)cc1)C2=O
InChIInChI=1S/C19H22F3N3O/c1-2-12-9-15-16(10-12)24-8-7-23-18(24)25(17(15)26)11-13-3-5-14(6-4-13)19(20,21)22/h3-6,12,18,23H,2,7-11H2,1H3/t12-,18?/m0/s1
InChIKeyFMNPWGGZFTUZEU-RSXQAXDFSA-N
XLogP3.31
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one?
The IUPAC name of (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one (CID 154694413) is (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one.
What is the SMILES notation for (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one?
The canonical SMILES for (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one is CC[C@H]1CC2=C(C1)N1CCNC1N(Cc1ccc(C(F)(F)F)cc1)C2=O.
What is the InChIKey of (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one?
The InChIKey is FMNPWGGZFTUZEU-RSXQAXDFSA-N. The full InChI is InChI=1S/C19H22F3N3O/c1-2-12-9-15-16(10-12)24-8-7-23-18(24)25(17(15)26)11-13-3-5-14(6-4-13)19(20,21)22/h3-6,12,18,23H,2,7-11H2,1H3/t12-,18?/m0/s1.
What are the key properties of (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one?
(4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one has a molecular weight of 365.40 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one is sourced from PubChem (CID 154694413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).