9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

C32H30F4N2O5 — CID 155775052

About 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate

9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 155775052) has the molecular formula C32H30F4N2O5 and a molecular weight of 598.59 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
• PubChem CID: 155775052
• Molecular Formula: C32H30F4N2O5
• Molecular Weight: 598.59 g/mol
• Exact Mass: 598.21
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate
• SMILES: O=C(COc1ccc(C(F)(F)F)c(F)c1)NC12CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(CC1)C[C@H]2O
• InChI: InChI=1S/C32H30F4N2O5/c33-26-15-19(9-10-25(26)32(34,35)36)42-18-28(40)37-31-13-11-30(12-14-31,16-27(31)39)38-29(41)43-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,15,24,27,39H,11-14,16-18H2,(H,37,40)(H,38,41)/t27-,30?,31?/m1/s1
• InChIKey: TWBNHZVDUTXQGV-MRAVXTPNSA-N
• XLogP: 5.69
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate (CID 155775052) is 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is O=C(COc1ccc(C(F)(F)F)c(F)c1)NC12CCC(NC(=O)OCC3c4ccccc4-c4ccccc43)(CC1)C[C@H]2O.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?

The InChIKey is TWBNHZVDUTXQGV-MRAVXTPNSA-N. The full InChI is InChI=1S/C32H30F4N2O5/c33-26-15-19(9-10-25(26)32(34,35)36)42-18-28(40)37-31-13-11-30(12-14-31,16-27(31)39)38-29(41)43-17-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24/h1-10,15,24,27,39H,11-14,16-18H2,(H,37,40)(H,38,41)/t27-,30?,31?/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate?

9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 598.59 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[(3R)-4-[[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 155775052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).