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]benzoic acid

C31H36ClF3N2O3 — CID 71243012

About 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]benzoic acid

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]benzoic acid (PubChem CID 71243012) has the molecular formula C31H36ClF3N2O3 and a molecular weight of 577.09 g/mol. Its IUPAC name is 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]benzoic acid.

Molecular Properties

• Compound Name: 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]benzoic acid
• PubChem CID: 71243012
• Molecular Formula: C31H36ClF3N2O3
• Molecular Weight: 577.09 g/mol
• Exact Mass: 576.24
• IUPAC Name: 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]benzoic acid
• SMILES: CCCC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C31H36ClF3N2O3/c1-5-6-7-25(19-8-10-20(11-9-19)28(39)40)37-27(38)26(21-16-23(31(33,34)35)18-24(32)17-21)36-30(37)14-12-22(13-15-30)29(2,3)4/h8-11,16-18,22,25H,5-7,12-15H2,1-4H3,(H,39,40)/t22?,25-,30?/m1/s1
• InChIKey: HYYKTTCTXAXPDP-OHGCLVLYSA-N
• XLogP: 8.55
• TPSA: 69.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.09
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 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]benzoic acid?

The IUPAC name of 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]benzoic acid (CID 71243012) is 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]benzoic acid.

What is the SMILES notation for 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]benzoic acid?

The canonical SMILES for 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]benzoic acid is CCCC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(C(F)(F)F)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 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]benzoic acid?

The InChIKey is HYYKTTCTXAXPDP-OHGCLVLYSA-N. The full InChI is InChI=1S/C31H36ClF3N2O3/c1-5-6-7-25(19-8-10-20(11-9-19)28(39)40)37-27(38)26(21-16-23(31(33,34)35)18-24(32)17-21)36-30(37)14-12-22(13-15-30)29(2,3)4/h8-11,16-18,22,25H,5-7,12-15H2,1-4H3,(H,39,40)/t22?,25-,30?/m1/s1.

What are the key properties of 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]benzoic acid?

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]benzoic acid has a molecular weight of 577.09 g/mol, XLogP of 8.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 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]benzoic acid is sourced from PubChem (CID 71243012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).