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

C31H41F3N4O4 — CID 59277947

About (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(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)-9-propan-2-yl-12-propyl-6-[[4-(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 59277947) has the molecular formula C31H41F3N4O4 and a molecular weight of 590.69 g/mol. Its IUPAC name is (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(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)-9-propan-2-yl-12-propyl-6-[[4-(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: 59277947
• Molecular Formula: C31H41F3N4O4
• Molecular Weight: 590.69 g/mol
• Exact Mass: 590.31
• IUPAC Name: (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
• SMILES: CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NCCOc2ccccc2CCCNC1=O
• InChI: InChI=1S/C31H41F3N4O4/c1-4-8-24-28(39)36-16-7-10-22-9-5-6-11-26(22)42-18-17-35-25(29(40)38-27(20(2)3)30(41)37-24)19-21-12-14-23(15-13-21)31(32,33)34/h5-6,9,11-15,20,24-25,27,35H,4,7-8,10,16-19H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/t24-,25+,27+/m0/s1
• InChIKey: AXRILLAMGMVXTF-ZWEKWIFMSA-N
• XLogP: 3.77
• TPSA: 108.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.69
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(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)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione (CID 59277947) is (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(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)-9-propan-2-yl-12-propyl-6-[[4-(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)-9-propan-2-yl-12-propyl-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione is CCC[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2ccc(C(F)(F)F)cc2)NCCOc2ccccc2CCCNC1=O.

What is the InChIKey of (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(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 AXRILLAMGMVXTF-ZWEKWIFMSA-N. The full InChI is InChI=1S/C31H41F3N4O4/c1-4-8-24-28(39)36-16-7-10-22-9-5-6-11-26(22)42-18-17-35-25(29(40)38-27(20(2)3)30(41)37-24)19-21-12-14-23(15-13-21)31(32,33)34/h5-6,9,11-15,20,24-25,27,35H,4,7-8,10,16-19H2,1-3H3,(H,36,39)(H,37,41)(H,38,40)/t24-,25+,27+/m0/s1.

What are the key properties of (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(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)-9-propan-2-yl-12-propyl-6-[[4-(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 590.69 g/mol, XLogP of 3.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R,12S)-9-propan-2-yl-12-propyl-6-[[4-(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 59277947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).