4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid

C27H29F3N2O3 — CID 58353697

IUPAC4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H29F3N2O3/c1-25(2,3)20-12-14-26(15-13-20)31-22(18-8-10-21(11-9-18)27(28,29)30)23(33)32(26)16-17-4-6-19(7-5-17)24(34)35/h4-11,20H,12-16H2,1-3H3,(H,34,35)
InChIKeyNPHULMGQPKGCED-UHFFFAOYSA-N
MW486.53 g/mol
LogP6.17
Rot. Bonds4

About 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid

4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid (PubChem CID 58353697) has the molecular formula C27H29F3N2O3 and a molecular weight of 486.53 g/mol. Its IUPAC name is 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid
PubChem CID58353697
Molecular FormulaC27H29F3N2O3
Molecular Weight486.53 g/mol
Exact Mass486.21
IUPAC Name4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid
SMILESCC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H29F3N2O3/c1-25(2,3)20-12-14-26(15-13-20)31-22(18-8-10-21(11-9-18)27(28,29)30)23(33)32(26)16-17-4-6-19(7-5-17)24(34)35/h4-11,20H,12-16H2,1-3H3,(H,34,35)
InChIKeyNPHULMGQPKGCED-UHFFFAOYSA-N
XLogP6.17
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.53
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid?
The IUPAC name of 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid (CID 58353697) is 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid?
The InChIKey is NPHULMGQPKGCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3/c1-25(2,3)20-12-14-26(15-13-20)31-22(18-8-10-21(11-9-18)27(28,29)30)23(33)32(26)16-17-4-6-19(7-5-17)24(34)35/h4-11,20H,12-16H2,1-3H3,(H,34,35).
What are the key properties of 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid?
4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid has a molecular weight of 486.53 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid is sourced from PubChem (CID 58353697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).