[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate

C34H39F3N2O2 — CID 171342429

About [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate

[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (PubChem CID 171342429) has the molecular formula C34H39F3N2O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
• PubChem CID: 171342429
• Molecular Formula: C34H39F3N2O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
• SMILES: C[C@]12CC[C@H](OC(=O)C(F)(F)F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12
• InChI: InChI=1S/C34H39F3N2O2/c1-32-17-15-24(41-31(40)34(35,36)37)19-22(32)13-14-25-27(32)16-18-33(2)28(25)20-26-29(21-9-5-3-6-10-21)39(38-30(26)33)23-11-7-4-8-12-23/h3-12,22,24-29H,13-20H2,1-2H3/t22-,24-,25+,26+,27-,28-,29+,32-,33-/m0/s1
• InChIKey: ZGTMISMOKADGOH-CCQJSQPVSA-N
• XLogP: 8.35
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (CID 171342429) is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate is C[C@]12CC[C@H](OC(=O)C(F)(F)F)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C3=NN(c4ccccc4)[C@H](c4ccccc4)[C@H]3C[C@@H]12.

What is the InChIKey of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?

The InChIKey is ZGTMISMOKADGOH-CCQJSQPVSA-N. The full InChI is InChI=1S/C34H39F3N2O2/c1-32-17-15-24(41-31(40)34(35,36)37)19-22(32)13-14-25-27(32)16-18-33(2)28(25)20-26-29(21-9-5-3-6-10-21)39(38-30(26)33)23-11-7-4-8-12-23/h3-12,22,24-29H,13-20H2,1-2H3/t22-,24-,25+,26+,27-,28-,29+,32-,33-/m0/s1.

What are the key properties of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?

[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate has a molecular weight of 564.69 g/mol, XLogP of 8.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-9,13-dimethyl-5,6-diphenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171342429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).