7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

About 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide

7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (PubChem CID 155922820) has the molecular formula C25H28F3N5O4S and a molecular weight of 551.59 g/mol. Its IUPAC name is 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

Molecular Properties

Compound Name	7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
PubChem CID	155922820
Molecular Formula	C25H28F3N5O4S
Molecular Weight	551.59 g/mol
Exact Mass	551.18
IUPAC Name	7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide
SMILES	C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(F)(F)F)cc4C)C4CCNC(S2)C34)C1
InChI	InChI=1S/C25H28F3N5O4S/c1-3-18(34)32-10-4-5-14(12-32)30-22(35)21-20-19-17(8-9-29-23(19)38-21)33(24(36)31-20)16-7-6-15(11-13(16)2)37-25(26,27)28/h3,6-7,11,14,17,19,23,29H,1,4-5,8-10,12H2,2H3,(H,30,35)(H,31,36)/t14-,17?,19?,23?/m1/s1
InChIKey	DFDQUTGHGLZTFA-BHVRQQHWSA-N
XLogP	2.98
TPSA	103.01 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.59
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The IUPAC name of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide (CID 155922820) is 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide.

What is the SMILES notation for 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The canonical SMILES for 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is C=CC(=O)N1CCC[C@@H](NC(=O)C2=C3NC(=O)N(c4ccc(OC(F)(F)F)cc4C)C4CCNC(S2)C34)C1.

What is the InChIKey of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

The InChIKey is DFDQUTGHGLZTFA-BHVRQQHWSA-N. The full InChI is InChI=1S/C25H28F3N5O4S/c1-3-18(34)32-10-4-5-14(12-32)30-22(35)21-20-19-17(8-9-29-23(19)38-21)33(24(36)31-20)16-7-6-15(11-13(16)2)37-25(26,27)28/h3,6-7,11,14,17,19,23,29H,1,4-5,8-10,12H2,2H3,(H,30,35)(H,31,36)/t14-,17?,19?,23?/m1/s1.

What are the key properties of 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide?

7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide has a molecular weight of 551.59 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-methyl-4-(trifluoromethoxy)phenyl]-6-oxo-N-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodec-3-ene-3-carboxamide is sourced from PubChem (CID 155922820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).