tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate

C31H38F4N2O5 — CID 68855864

About tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate (PubChem CID 68855864) has the molecular formula C31H38F4N2O5 and a molecular weight of 594.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
• PubChem CID: 68855864
• Molecular Formula: C31H38F4N2O5
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.27
• IUPAC Name: tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccc(OCc3ccc(C(F)(F)F)cc3)c(F)c2)C2(O)CCCCC2)CC1
• InChI: InChI=1S/C31H38F4N2O5/c1-29(2,3)42-28(39)37-17-15-36(16-18-37)27(38)26(30(40)13-5-4-6-14-30)22-9-12-25(24(32)19-22)41-20-21-7-10-23(11-8-21)31(33,34)35/h7-12,19,26,40H,4-6,13-18,20H2,1-3H3
• InChIKey: DRHTXOGSQFRCBO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate (CID 68855864) is tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(c2ccc(OCc3ccc(C(F)(F)F)cc3)c(F)c2)C2(O)CCCCC2)CC1.

What is the InChIKey of tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?

The InChIKey is DRHTXOGSQFRCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F4N2O5/c1-29(2,3)42-28(39)37-17-15-36(16-18-37)27(38)26(30(40)13-5-4-6-14-30)22-9-12-25(24(32)19-22)41-20-21-7-10-23(11-8-21)31(33,34)35/h7-12,19,26,40H,4-6,13-18,20H2,1-3H3.

What are the key properties of tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate has a molecular weight of 594.65 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[3-fluoro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68855864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).