2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

C44H54F3N5O5 — CID 174313981

IUPAC2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
SMILESCC1(C)CC1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4C(=O)O)c3)CC2COCc2cccc(C3CCC(C(F)(F)F)CC3)c2C2CCNCC2)C1
InChIInChI=1S/C44H54F3N5O5/c1-42(2)18-37(42)40(54)51-26-43(27-51)25-50(39(53)32-19-49-52(21-32)20-30-6-3-4-8-36(30)41(55)56)22-34(43)24-57-23-31-7-5-9-35(38(31)29-14-16-48-17-15-29)28-10-12-33(13-11-28)44(45,46)47/h3-9,19,21,28-29,33-34,37,48H,10-18,20,22-27H2,1-2H3,(H,55,56)
InChIKeyIVZUSXUZAYLGHS-UHFFFAOYSA-N
MW789.94 g/mol
LogP7.10
Rot. Bonds11

About 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid

2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (PubChem CID 174313981) has the molecular formula C44H54F3N5O5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
PubChem CID174313981
Molecular FormulaC44H54F3N5O5
Molecular Weight789.94 g/mol
Exact Mass789.41
IUPAC Name2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid
SMILESCC1(C)CC1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4C(=O)O)c3)CC2COCc2cccc(C3CCC(C(F)(F)F)CC3)c2C2CCNCC2)C1
InChIInChI=1S/C44H54F3N5O5/c1-42(2)18-37(42)40(54)51-26-43(27-51)25-50(39(53)32-19-49-52(21-32)20-30-6-3-4-8-36(30)41(55)56)22-34(43)24-57-23-31-7-5-9-35(38(31)29-14-16-48-17-15-29)28-10-12-33(13-11-28)44(45,46)47/h3-9,19,21,28-29,33-34,37,48H,10-18,20,22-27H2,1-2H3,(H,55,56)
InChIKeyIVZUSXUZAYLGHS-UHFFFAOYSA-N
XLogP7.10
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.94
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid (CID 174313981) is 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is CC1(C)CC1C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccccc4C(=O)O)c3)CC2COCc2cccc(C3CCC(C(F)(F)F)CC3)c2C2CCNCC2)C1.
What is the InChIKey of 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
The InChIKey is IVZUSXUZAYLGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F3N5O5/c1-42(2)18-37(42)40(54)51-26-43(27-51)25-50(39(53)32-19-49-52(21-32)20-30-6-3-4-8-36(30)41(55)56)22-34(43)24-57-23-31-7-5-9-35(38(31)29-14-16-48-17-15-29)28-10-12-33(13-11-28)44(45,46)47/h3-9,19,21,28-29,33-34,37,48H,10-18,20,22-27H2,1-2H3,(H,55,56).
What are the key properties of 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid?
2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid has a molecular weight of 789.94 g/mol, XLogP of 7.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(2,2-dimethylcyclopropanecarbonyl)-5-[[2-piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]phenyl]methoxymethyl]-2,7-diazaspiro[3.4]octane-7-carbonyl]pyrazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 174313981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).