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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Related Compounds

4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoic acid;4-[[8-tert-butyl-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]-N-ethylbenzamide;carbon dioxide
CID 159175375
4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 58353576
8-tert-butyl-4-[(4-ethylphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-3-one
CID 123756244
methyl 4-[[8-tert-butyl-2-(3-methylphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoate
CID 70900496
3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 70900327
3-[[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
CID 58353448
(2R)-5-[4-[2-[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]phenyl]-2-methyl-5-oxopentanoic acid
CID 58353811
2-[[4-[[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]ethanesulfonic acid
CID 58353329
3-[[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
CID 70900337
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 58353468
4-[2-[8-tert-butyl-2-(4-cyclopropylcyclopenta-1,3-dien-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
CID 91476807
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

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).