4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

C30H32ClFN4O4 — CID 86766027

IUPAC4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-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(F)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C30H32ClFN4O4/c31-25-16-21(8-11-26(25)32)27-22(18-36(33-27)24-4-2-1-3-5-24)17-34-14-12-30(13-15-34)19-35(29(39)40-30)23-9-6-20(7-10-23)28(37)38/h6-11,16,18,24H,1-5,12-15,17,19H2,(H,37,38)
InChIKeyPOHCDOVBIRYNCV-UHFFFAOYSA-N
MW567.06 g/mol
LogP6.54
Rot. Bonds6

About 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid

4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (PubChem CID 86766027) has the molecular formula C30H32ClFN4O4 and a molecular weight of 567.06 g/mol. Its IUPAC name is 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid
PubChem CID86766027
Molecular FormulaC30H32ClFN4O4
Molecular Weight567.06 g/mol
Exact Mass566.21
IUPAC Name4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-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(F)c(Cl)c4)CC3)OC2=O)cc1
InChIInChI=1S/C30H32ClFN4O4/c31-25-16-21(8-11-26(25)32)27-22(18-36(33-27)24-4-2-1-3-5-24)17-34-14-12-30(13-15-34)19-35(29(39)40-30)23-9-6-20(7-10-23)28(37)38/h6-11,16,18,24H,1-5,12-15,17,19H2,(H,37,38)
InChIKeyPOHCDOVBIRYNCV-UHFFFAOYSA-N
XLogP6.54
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.06
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-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-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The IUPAC name of 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid (CID 86766027) is 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-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-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The canonical SMILES for 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-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(F)c(Cl)c4)CC3)OC2=O)cc1.
What is the InChIKey of 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
The InChIKey is POHCDOVBIRYNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN4O4/c31-25-16-21(8-11-26(25)32)27-22(18-36(33-27)24-4-2-1-3-5-24)17-34-14-12-30(13-15-34)19-35(29(39)40-30)23-9-6-20(7-10-23)28(37)38/h6-11,16,18,24H,1-5,12-15,17,19H2,(H,37,38).
What are the key properties of 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid?
4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid has a molecular weight of 567.06 g/mol, XLogP of 6.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[3-(3-chloro-4-fluorophenyl)-1-cyclohexylpyrazol-4-yl]methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid is sourced from PubChem (CID 86766027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).