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

C28H31F3N2O3 — CID 58353693

IUPAC4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
SMILESC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H31F3N2O3/c1-17(18-5-7-20(8-6-18)25(35)36)33-24(34)23(19-9-11-22(12-10-19)28(29,30)31)32-27(33)15-13-21(14-16-27)26(2,3)4/h5-12,17,21H,13-16H2,1-4H3,(H,35,36)/t17-,21?,27?/m1/s1
InChIKeyOTFGFNAVDKIPCE-QRUJNEEXSA-N
MW500.56 g/mol
LogP6.73
Rot. Bonds4

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

4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid (PubChem CID 58353693) has the molecular formula C28H31F3N2O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
PubChem CID58353693
Molecular FormulaC28H31F3N2O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid
SMILESC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C28H31F3N2O3/c1-17(18-5-7-20(8-6-18)25(35)36)33-24(34)23(19-9-11-22(12-10-19)28(29,30)31)32-27(33)15-13-21(14-16-27)26(2,3)4/h5-12,17,21H,13-16H2,1-4H3,(H,35,36)/t17-,21?,27?/m1/s1
InChIKeyOTFGFNAVDKIPCE-QRUJNEEXSA-N
XLogP6.73
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-N-(cis-4-Phenyl)cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895554
3-[[4-[(1R)-1-[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 58352940
3-[[4-[[8-Tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]benzoyl]amino]propanoic acid
CID 58353489
CID 58353695
CID 58353695
4-[2-Acetyl-5-(4-phenylphenyl)-3,4-dihydropyrazol-3-yl]benzoic acid
CID 168270637
N-(4-benzylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15986678
N-ethyl-N-[4-[4-(2-hydroxypropan-2-yl)phenyl]cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
CID 15987302
2-[4-[[4-(Difluoromethyl)-3-(2-methylpropyl)-2-oxo-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739987
2-[4-[[5-Butyl-3-(2-cyclohexylacetyl)-4-(difluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739989
2-[4-[[5-Butyl-3-(2-cyclohexylacetyl)-4-(fluoromethyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739991
2-[4-[[5-Butyl-2-oxo-3-(2-phenylethyl)-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739992
2-[4-[[3-Benzyl-5-butyl-2-oxo-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19739995

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid (CID 58353693) is 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid is C[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(c2ccc(C(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
The InChIKey is OTFGFNAVDKIPCE-QRUJNEEXSA-N. The full InChI is InChI=1S/C28H31F3N2O3/c1-17(18-5-7-20(8-6-18)25(35)36)33-24(34)23(19-9-11-22(12-10-19)28(29,30)31)32-27(33)15-13-21(14-16-27)26(2,3)4/h5-12,17,21H,13-16H2,1-4H3,(H,35,36)/t17-,21?,27?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid?
4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid has a molecular weight of 500.56 g/mol, XLogP of 6.73, 4 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-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoic acid is sourced from PubChem (CID 58353693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).