methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate

C32H38ClF3N2O3 — CID 71203460

About methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate

methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate (PubChem CID 71203460) has the molecular formula C32H38ClF3N2O3 and a molecular weight of 591.11 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate
• PubChem CID: 71203460
• Molecular Formula: C32H38ClF3N2O3
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.25
• IUPAC Name: methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate
• SMILES: CCCC[C@H](c1ccc(C(=O)OC)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C32H38ClF3N2O3/c1-6-7-8-26(20-9-11-21(12-10-20)29(40)41-5)38-28(39)27(22-17-24(32(34,35)36)19-25(33)18-22)37-31(38)15-13-23(14-16-31)30(2,3)4/h9-12,17-19,23,26H,6-8,13-16H2,1-5H3/t23?,26-,31?/m1/s1
• InChIKey: FBYQGUPLMDVLIT-HBAHMMHKSA-N
• XLogP: 8.64
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?

The IUPAC name of methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate (CID 71203460) is methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate.

What is the SMILES notation for methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?

The canonical SMILES for methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate is CCCC[C@H](c1ccc(C(=O)OC)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?

The InChIKey is FBYQGUPLMDVLIT-HBAHMMHKSA-N. The full InChI is InChI=1S/C32H38ClF3N2O3/c1-6-7-8-26(20-9-11-21(12-10-20)29(40)41-5)38-28(39)27(22-17-24(32(34,35)36)19-25(33)18-22)37-31(38)15-13-23(14-16-31)30(2,3)4/h9-12,17-19,23,26H,6-8,13-16H2,1-5H3/t23?,26-,31?/m1/s1.

What are the key properties of methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate?

methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate has a molecular weight of 591.11 g/mol, XLogP of 8.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1R)-1-[8-tert-butyl-2-[3-chloro-5-(trifluoromethyl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoate is sourced from PubChem (CID 71203460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).