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

C31H45F2N3O3 — CID 71202045

IUPAC4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCC(F)(F)CC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H45F2N3O3/c1-28(2,3)14-13-24(21-7-9-22(10-8-21)27(38)39)36-26(37)25(35-19-17-30(32,33)18-20-35)34-31(36)15-11-23(12-16-31)29(4,5)6/h7-10,23-24H,11-20H2,1-6H3,(H,38,39)/t23?,24-,31?/m1/s1
InChIKeyIKHMSCDULQUSAG-VGHFYPHVSA-N
MW545.72 g/mol
LogP7.16
Rot. Bonds5

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

4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (PubChem CID 71202045) has the molecular formula C31H45F2N3O3 and a molecular weight of 545.72 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
PubChem CID71202045
Molecular FormulaC31H45F2N3O3
Molecular Weight545.72 g/mol
Exact Mass545.34
IUPAC Name4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid
SMILESCC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCC(F)(F)CC2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C31H45F2N3O3/c1-28(2,3)14-13-24(21-7-9-22(10-8-21)27(38)39)36-26(37)25(35-19-17-30(32,33)18-20-35)34-31(36)15-11-23(12-16-31)29(4,5)6/h7-10,23-24H,11-20H2,1-6H3,(H,38,39)/t23?,24-,31?/m1/s1
InChIKeyIKHMSCDULQUSAG-VGHFYPHVSA-N
XLogP7.16
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.72
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[[2-Butyl-5-oxo-4,4-di(propan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 44341670
2-[4-[(2-Butyl-5-oxo-4,4-dipropylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44341702
2-[4-[[2-Butyl-4-oxo-8-(2,2,2-trifluoroacetyl)-1,3,8-triazaspiro[4.5]dec-1-en-3-yl]methyl]phenyl]benzoic acid
CID 44341713
2-[4-[(2-Butyl-8-methyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342002
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.10]pentadec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342045
2-[4-[(2-Butyl-4-cyclohexyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422649
4-((1S)-1-(4,4-dimethyl-1-(4-(trifluoromethyl)benzyl)piperidine-2-carboxamido)ethyl)benzoic acid
CID 71186415
2-[4-[[2-Butyl-4,4-bis(2-methylpropyl)-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 44291654
2-[4-[(2,4,4-Tributyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44291830
2-(Heptafluoropropyl)-3-[(2'-carboxy-1,1'-biphenyl-4-yl)methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
CID 44341795
2-[4-[(2-Butyl-4-cyclohexyl-4-ethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422629
2-[4-[[2-Butyl-4-(cyclohexylmethyl)-4-methyl-5-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19422654

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid (CID 71202045) is 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid.
What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is CC(C)(C)CC[C@H](c1ccc(C(=O)O)cc1)N1C(=O)C(N2CCC(F)(F)CC2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
The InChIKey is IKHMSCDULQUSAG-VGHFYPHVSA-N. The full InChI is InChI=1S/C31H45F2N3O3/c1-28(2,3)14-13-24(21-7-9-22(10-8-21)27(38)39)36-26(37)25(35-19-17-30(32,33)18-20-35)34-31(36)15-11-23(12-16-31)29(4,5)6/h7-10,23-24H,11-20H2,1-6H3,(H,38,39)/t23?,24-,31?/m1/s1.
What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid?
4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid has a molecular weight of 545.72 g/mol, XLogP of 7.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[8-tert-butyl-2-(4,4-difluoropiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoic acid is sourced from PubChem (CID 71202045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).