1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C41H43F3N4O7 — CID 143947190

About 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 143947190) has the molecular formula C41H43F3N4O7 and a molecular weight of 760.81 g/mol. Its IUPAC name is 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

• Compound Name: 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• PubChem CID: 143947190
• Molecular Formula: C41H43F3N4O7
• Molecular Weight: 760.81 g/mol
• Exact Mass: 760.31
• IUPAC Name: 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
• SMILES: Cc1ccc(C(F)(F)F)cc1.O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)CNC(=O)[C@@H](CCc2ccccc2)N1
• InChI: InChI=1S/C33H36N4O7.C8H7F3/c38-29-20-34-31(40)26(17-13-22-7-3-1-4-8-22)36-30(39)21-44-25-15-11-24(12-16-25)19-28(33(42)43)37-32(41)27(35-29)18-14-23-9-5-2-6-10-23;1-6-2-4-7(5-3-6)8(9,10)11/h1-12,15-16,26-28H,13-14,17-21H2,(H,34,40)(H,35,38)(H,36,39)(H,37,41)(H,42,43);2-5H,1H3/t26-,27-,28+;/m1./s1
• InChIKey: FDTDOAIFEJTTBL-NUBFNJMHSA-N
• XLogP: 4.56
• TPSA: 162.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	760.81
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The IUPAC name of 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 143947190) is 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

What is the SMILES notation for 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The canonical SMILES for 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is Cc1ccc(C(F)(F)F)cc1.O=C1COc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@@H](CCc2ccccc2)NC(=O)CNC(=O)[C@@H](CCc2ccccc2)N1.

What is the InChIKey of 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

The InChIKey is FDTDOAIFEJTTBL-NUBFNJMHSA-N. The full InChI is InChI=1S/C33H36N4O7.C8H7F3/c38-29-20-34-31(40)26(17-13-22-7-3-1-4-8-22)36-30(39)21-44-25-15-11-24(12-16-25)19-28(33(42)43)37-32(41)27(35-29)18-14-23-9-5-2-6-10-23;1-6-2-4-7(5-3-6)8(9,10)11/h1-12,15-16,26-28H,13-14,17-21H2,(H,34,40)(H,35,38)(H,36,39)(H,37,41)(H,42,43);2-5H,1H3/t26-,27-,28+;/m1./s1.

What are the key properties of 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?

1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 760.81 g/mol, XLogP of 4.56, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-(trifluoromethyl)benzene;(6R,12R,15S)-4,7,10,13-tetraoxo-6,12-bis(2-phenylethyl)-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 143947190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).