tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate

C26H25BrF3N3O3 — CID 126718510

About tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate

tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate (PubChem CID 126718510) has the molecular formula C26H25BrF3N3O3 and a molecular weight of 564.40 g/mol. Its IUPAC name is tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
• PubChem CID: 126718510
• Molecular Formula: C26H25BrF3N3O3
• Molecular Weight: 564.40 g/mol
• Exact Mass: 563.10
• IUPAC Name: tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](C1=C(Nc2cccc(C(F)(F)F)c2)CCCC1=O)c1ccc(C#N)cc1Br
• InChI: InChI=1S/C26H25BrF3N3O3/c1-25(2,3)36-24(35)33-23(18-11-10-15(14-31)12-19(18)27)22-20(8-5-9-21(22)34)32-17-7-4-6-16(13-17)26(28,29)30/h4,6-7,10-13,23,32H,5,8-9H2,1-3H3,(H,33,35)/t23-/m1/s1
• InChIKey: BBDIQQZCKFYMNP-HSZRJFAPSA-N
• XLogP: 7.02
• TPSA: 91.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.40
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate (CID 126718510) is tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C1=C(Nc2cccc(C(F)(F)F)c2)CCCC1=O)c1ccc(C#N)cc1Br.

What is the InChIKey of tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate?

The InChIKey is BBDIQQZCKFYMNP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25BrF3N3O3/c1-25(2,3)36-24(35)33-23(18-11-10-15(14-31)12-19(18)27)22-20(8-5-9-21(22)34)32-17-7-4-6-16(13-17)26(28,29)30/h4,6-7,10-13,23,32H,5,8-9H2,1-3H3,(H,33,35)/t23-/m1/s1.

What are the key properties of tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate?

tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate has a molecular weight of 564.40 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(S)-(2-bromo-4-cyanophenyl)-[6-oxo-2-[3-(trifluoromethyl)anilino]cyclohexen-1-yl]methyl]carbamate is sourced from PubChem (CID 126718510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).