trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate

C28H26F3N3O9S — CID 16759844

IUPACtrimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3=N1
InChIInChI=1S/C28H26F3N3O9S/c1-33-18-11-8-15(40-2)12-17(18)27-13-19(23(35)41-3)34(44(38,39)16-9-6-14(7-10-16)28(29,30)31)26(27)32-21(25(37)43-5)20(22(27)33)24(36)42-4/h6-12,19,22H,13H2,1-5H3/t19-,22-,27-/m0/s1
InChIKeyNHFGPGKTVSREKM-JNMBUGSCSA-N
MW637.59 g/mol
LogP2.42
Rot. Bonds6

About trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate

trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate (PubChem CID 16759844) has the molecular formula C28H26F3N3O9S and a molecular weight of 637.59 g/mol. Its IUPAC name is trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate
PubChem CID16759844
Molecular FormulaC28H26F3N3O9S
Molecular Weight637.59 g/mol
Exact Mass637.13
IUPAC Nametrimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3=N1
InChIInChI=1S/C28H26F3N3O9S/c1-33-18-11-8-15(40-2)12-17(18)27-13-19(23(35)41-3)34(44(38,39)16-9-6-14(7-10-16)28(29,30)31)26(27)32-21(25(37)43-5)20(22(27)33)24(36)42-4/h6-12,19,22H,13H2,1-5H3/t19-,22-,27-/m0/s1
InChIKeyNHFGPGKTVSREKM-JNMBUGSCSA-N
XLogP2.42
TPSA141.11 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.59
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
The IUPAC name of trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate (CID 16759844) is trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate.
What is the SMILES notation for trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
The canonical SMILES for trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2N(C)c3ccc(OC)cc3[C@@]23C[C@@H](C(=O)OC)N(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C3=N1.
What is the InChIKey of trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
The InChIKey is NHFGPGKTVSREKM-JNMBUGSCSA-N. The full InChI is InChI=1S/C28H26F3N3O9S/c1-33-18-11-8-15(40-2)12-17(18)27-13-19(23(35)41-3)34(44(38,39)16-9-6-14(7-10-16)28(29,30)31)26(27)32-21(25(37)43-5)20(22(27)33)24(36)42-4/h6-12,19,22H,13H2,1-5H3/t19-,22-,27-/m0/s1.
What are the key properties of trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate?
trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate has a molecular weight of 637.59 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,9R,15S)-4-methoxy-8-methyl-14-[4-(trifluoromethyl)phenyl]sulfonyl-8,12,14-triazatetracyclo[7.7.0.01,13.02,7]hexadeca-2(7),3,5,10,12-pentaene-10,11,15-tricarboxylate is sourced from PubChem (CID 16759844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).