(6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

C32H41F3N8O4 — CID 59277924

About (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione

(6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (PubChem CID 59277924) has the molecular formula C32H41F3N8O4 and a molecular weight of 658.73 g/mol. Its IUPAC name is (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

Molecular Properties

• Compound Name: (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• PubChem CID: 59277924
• Molecular Formula: C32H41F3N8O4
• Molecular Weight: 658.73 g/mol
• Exact Mass: 658.32
• IUPAC Name: (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CNc1cn(C[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)NCCOc3ccccc3CCCNC2=O)nn1
• InChI: InChI=1S/C32H41F3N8O4/c1-20(2)28-31(46)39-25(18-43-19-27(36-3)41-42-43)29(44)38-13-7-10-22-9-4-5-12-26(22)47-15-14-37-24(30(45)40-28)17-21-8-6-11-23(16-21)32(33,34)35/h4-6,8-9,11-12,16,19-20,24-25,28,36-37H,7,10,13-15,17-18H2,1-3H3,(H,38,44)(H,39,46)(H,40,45)/t24-,25+,28-/m1/s1
• InChIKey: RRZJKNCVBBQUTN-CERRFVOPSA-N
• XLogP: 2.31
• TPSA: 151.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.73
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The IUPAC name of (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 59277924) is (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione.

What is the SMILES notation for (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The canonical SMILES for (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CNc1cn(C[C@@H]2NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)NCCOc3ccccc3CCCNC2=O)nn1.

What is the InChIKey of (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

The InChIKey is RRZJKNCVBBQUTN-CERRFVOPSA-N. The full InChI is InChI=1S/C32H41F3N8O4/c1-20(2)28-31(46)39-25(18-43-19-27(36-3)41-42-43)29(44)38-13-7-10-22-9-4-5-12-26(22)47-15-14-37-24(30(45)40-28)17-21-8-6-11-23(16-21)32(33,34)35/h4-6,8-9,11-12,16,19-20,24-25,28,36-37H,7,10,13-15,17-18H2,1-3H3,(H,38,44)(H,39,46)(H,40,45)/t24-,25+,28-/m1/s1.

What are the key properties of (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione?

(6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione has a molecular weight of 658.73 g/mol, XLogP of 2.31, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-12-[[4-(methylamino)triazol-1-yl]methyl]-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is sourced from PubChem (CID 59277924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).