4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C31H33F3N4O5 — CID 66765470

IUPAC4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(C5CCCCC5)nc4-c4ccc(OC(F)(F)F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C31H33F3N4O5/c32-31(33,34)42-26-12-8-21(9-13-26)27-23(19-38(35-27)25-4-2-1-3-5-25)18-36-16-14-30(15-17-36)20-37(29(41)43-30)24-10-6-22(7-11-24)28(39)40/h6-13,19,25H,1-5,14-18,20H2,(H,39,40)
InChIKeyJBIZPHVUBXOSID-UHFFFAOYSA-N
MW598.62 g/mol
LogP6.64
Rot. Bonds7

About 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 66765470) has the molecular formula C31H33F3N4O5 and a molecular weight of 598.62 g/mol. Its IUPAC name is 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID66765470
Molecular FormulaC31H33F3N4O5
Molecular Weight598.62 g/mol
Exact Mass598.24
IUPAC Name4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CC3(CCN(Cc4cn(C5CCCCC5)nc4-c4ccc(OC(F)(F)F)cc4)CC3)OC2=O)cc1
InChIInChI=1S/C31H33F3N4O5/c32-31(33,34)42-26-12-8-21(9-13-26)27-23(19-38(35-27)25-4-2-1-3-5-25)18-36-16-14-30(15-17-36)20-37(29(41)43-30)24-10-6-22(7-11-24)28(39)40/h6-13,19,25H,1-5,14-18,20H2,(H,39,40)
InChIKeyJBIZPHVUBXOSID-UHFFFAOYSA-N
XLogP6.64
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.62
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 66765470) is 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.
What is the SMILES notation for 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is O=C(O)c1ccc(N2CC3(CCN(Cc4cn(C5CCCCC5)nc4-c4ccc(OC(F)(F)F)cc4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is JBIZPHVUBXOSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N4O5/c32-31(33,34)42-26-12-8-21(9-13-26)27-23(19-38(35-27)25-4-2-1-3-5-25)18-36-16-14-30(15-17-36)20-37(29(41)43-30)24-10-6-22(7-11-24)28(39)40/h6-13,19,25H,1-5,14-18,20H2,(H,39,40).
What are the key properties of 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 598.62 g/mol, XLogP of 6.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[1-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 66765470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).