17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

C26H9F6N3O3S — CID 89286280

IUPAC17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(C(F)(F)F)c(C(F)(F)F)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C26H9F6N3O3S/c27-25(28,29)14-8-16-17(9-15(14)26(30,31)32)34-21(33-16)10-3-4-12-20-13(6-5-11(19(10)20)22(34)36)24(38)35(23(12)37)18-2-1-7-39-18/h1-9H
InChIKeyOZSTZLFUBZCIPA-UHFFFAOYSA-N
MW557.43 g/mol
LogP6.49
Rot. Bonds1

About 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione

17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (PubChem CID 89286280) has the molecular formula C26H9F6N3O3S and a molecular weight of 557.43 g/mol. Its IUPAC name is 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.

Molecular Properties

Compound Name17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
PubChem CID89286280
Molecular FormulaC26H9F6N3O3S
Molecular Weight557.43 g/mol
Exact Mass557.03
IUPAC Name17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione
SMILESO=C1c2ccc3c(=O)n4c5cc(C(F)(F)F)c(C(F)(F)F)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1
InChIInChI=1S/C26H9F6N3O3S/c27-25(28,29)14-8-16-17(9-15(14)26(30,31)32)34-21(33-16)10-3-4-12-20-13(6-5-11(19(10)20)22(34)36)24(38)35(23(12)37)18-2-1-7-39-18/h1-9H
InChIKeyOZSTZLFUBZCIPA-UHFFFAOYSA-N
XLogP6.49
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione 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 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The IUPAC name of 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione (CID 89286280) is 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione.
What is the SMILES notation for 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The canonical SMILES for 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is O=C1c2ccc3c(=O)n4c5cc(C(F)(F)F)c(C(F)(F)F)cc5nc4c4ccc(c2c34)C(=O)N1c1cccs1.
What is the InChIKey of 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
The InChIKey is OZSTZLFUBZCIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H9F6N3O3S/c27-25(28,29)14-8-16-17(9-15(14)26(30,31)32)34-21(33-16)10-3-4-12-20-13(6-5-11(19(10)20)22(34)36)24(38)35(23(12)37)18-2-1-7-39-18/h1-9H.
What are the key properties of 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione?
17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione has a molecular weight of 557.43 g/mol, XLogP of 6.49, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-thiophen-2-yl-6,7-bis(trifluoromethyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4(9),5,7,12,14,19(23),20-nonaene-11,16,18-trione is sourced from PubChem (CID 89286280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).