(5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

C30H32F3N7O4 — CID 131915727

About (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione

(5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (PubChem CID 131915727) has the molecular formula C30H32F3N7O4 and a molecular weight of 611.63 g/mol. Its IUPAC name is (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

Molecular Properties

• Compound Name: (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• PubChem CID: 131915727
• Molecular Formula: C30H32F3N7O4
• Molecular Weight: 611.63 g/mol
• Exact Mass: 611.25
• IUPAC Name: (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione
• SMILES: O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)Cc3cccc(C(F)(F)F)c3)CCN2C(=O)[C@H](Cc2ccccc2)N1
• InChI: InChI=1S/C30H32F3N7O4/c31-30(32,33)22-9-4-8-21(14-22)16-27(42)38-12-13-40-25(19-38)28(43)34-17-23-18-39(37-36-23)11-5-10-26(41)35-24(29(40)44)15-20-6-2-1-3-7-20/h1-4,6-9,14,18,24-25H,5,10-13,15-17,19H2,(H,34,43)(H,35,41)/t24-,25+/m0/s1
• InChIKey: ZQZFHZUQDKRRTQ-LOSJGSFVSA-N
• XLogP: 1.72
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.63
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The IUPAC name of (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione (CID 131915727) is (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione.

What is the SMILES notation for (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The canonical SMILES for (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(C(=O)Cc3cccc(C(F)(F)F)c3)CCN2C(=O)[C@H](Cc2ccccc2)N1.

What is the InChIKey of (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

The InChIKey is ZQZFHZUQDKRRTQ-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H32F3N7O4/c31-30(32,33)22-9-4-8-21(14-22)16-27(42)38-12-13-40-25(19-38)28(43)34-17-23-18-39(37-36-23)11-5-10-26(41)35-24(29(40)44)15-20-6-2-1-3-7-20/h1-4,6-9,14,18,24-25H,5,10-13,15-17,19H2,(H,34,43)(H,35,41)/t24-,25+/m0/s1.

What are the key properties of (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione?

(5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione has a molecular weight of 611.63 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,12S)-12-benzyl-7-[2-[3-(trifluoromethyl)phenyl]acetyl]-3,7,10,13,18,19,20-heptazatricyclo[16.2.1.05,10]henicosa-1(21),19-diene-4,11,14-trione is sourced from PubChem (CID 131915727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).