2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide

C38H44F6N2O10S — CID 140555749

About 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide

2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide (PubChem CID 140555749) has the molecular formula C38H44F6N2O10S and a molecular weight of 834.83 g/mol. Its IUPAC name is 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide.

Molecular Properties

• Compound Name: 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide
• PubChem CID: 140555749
• Molecular Formula: C38H44F6N2O10S
• Molecular Weight: 834.83 g/mol
• Exact Mass: 834.26
• IUPAC Name: 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide
• SMILES: C[C@@H]1CC[C@H]2C(CNC(=O)c3ccc(C(=O)NCC4=C(C(F)(F)F)O[C@@H]5OC6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)s3)=C(C(F)(F)F)O[C@@H]3OC4(C)CC[C@@H]1[C@]32OO4
• InChI: InChI=1S/C38H44F6N2O10S/c1-17-5-7-23-19(27(37(39,40)41)49-31-35(23)21(17)11-13-33(3,51-31)53-55-35)15-45-29(47)25-9-10-26(57-25)30(48)46-16-20-24-8-6-18(2)22-12-14-34(4)52-32(36(22,24)56-54-34)50-28(20)38(42,43)44/h9-10,17-18,21-24,31-32H,5-8,11-16H2,1-4H3,(H,45,47)(H,46,48)/t17-,18-,21+,22+,23+,24+,31-,32-,33?,34?,35-,36-/m1/s1
• InChIKey: QZTGIKPDUAHVON-OZTAHORYSA-N
• XLogP: 7.33
• TPSA: 132.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.83
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide?

The IUPAC name of 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide (CID 140555749) is 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide.

What is the SMILES notation for 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide?

The canonical SMILES for 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide is C[C@@H]1CC[C@H]2C(CNC(=O)c3ccc(C(=O)NCC4=C(C(F)(F)F)O[C@@H]5OC6(C)CC[C@H]7[C@H](C)CC[C@@H]4[C@@]57OO6)s3)=C(C(F)(F)F)O[C@@H]3OC4(C)CC[C@@H]1[C@]32OO4.

What is the InChIKey of 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide?

The InChIKey is QZTGIKPDUAHVON-OZTAHORYSA-N. The full InChI is InChI=1S/C38H44F6N2O10S/c1-17-5-7-23-19(27(37(39,40)41)49-31-35(23)21(17)11-13-33(3,51-31)53-55-35)15-45-29(47)25-9-10-26(57-25)30(48)46-16-20-24-8-6-18(2)22-12-14-34(4)52-32(36(22,24)56-54-34)50-28(20)38(42,43)44/h9-10,17-18,21-24,31-32H,5-8,11-16H2,1-4H3,(H,45,47)(H,46,48)/t17-,18-,21+,22+,23+,24+,31-,32-,33?,34?,35-,36-/m1/s1.

What are the key properties of 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide?

2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide has a molecular weight of 834.83 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,5-N-bis[[(4S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]thiophene-2,5-dicarboxamide is sourced from PubChem (CID 140555749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).