[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate

C46H58Cl3N5O5 — CID 20556950

IUPAC[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(N2CCCC(C)C2)c(NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C46H58Cl3N5O5/c1-10-16-38(55)59-44-40(53-22-15-17-28(5)27-53)41(52-54(44)39-34(48)25-31(47)26-35(39)49)51-42(56)29-18-14-19-32(23-29)50-43(57)36(11-2)58-37-21-20-30(45(6,7)12-3)24-33(37)46(8,9)13-4/h14,18-21,23-26,28,36H,10-13,15-17,22,27H2,1-9H3,(H,50,57)(H,51,52,56)
InChIKeyOJXGXLHBVDNKJY-UHFFFAOYSA-N
MW867.36 g/mol
LogP12.20
Rot. Bonds16

About [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate

[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (PubChem CID 20556950) has the molecular formula C46H58Cl3N5O5 and a molecular weight of 867.36 g/mol. Its IUPAC name is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate.

Molecular Properties

Compound Name[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
PubChem CID20556950
Molecular FormulaC46H58Cl3N5O5
Molecular Weight867.36 g/mol
Exact Mass865.35
IUPAC Name[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate
SMILESCCCC(=O)Oc1c(N2CCCC(C)C2)c(NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)nn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C46H58Cl3N5O5/c1-10-16-38(55)59-44-40(53-22-15-17-28(5)27-53)41(52-54(44)39-34(48)25-31(47)26-35(39)49)51-42(56)29-18-14-19-32(23-29)50-43(57)36(11-2)58-37-21-20-30(45(6,7)12-3)24-33(37)46(8,9)13-4/h14,18-21,23-26,28,36H,10-13,15-17,22,27H2,1-9H3,(H,50,57)(H,51,52,56)
InChIKeyOJXGXLHBVDNKJY-UHFFFAOYSA-N
XLogP12.20
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.36
LogP ≤ 512.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The IUPAC name of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate (CID 20556950) is [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate.
What is the SMILES notation for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The canonical SMILES for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate is CCCC(=O)Oc1c(N2CCCC(C)C2)c(NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)nn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
The InChIKey is OJXGXLHBVDNKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58Cl3N5O5/c1-10-16-38(55)59-44-40(53-22-15-17-28(5)27-53)41(52-54(44)39-34(48)25-31(47)26-35(39)49)51-42(56)29-18-14-19-32(23-29)50-43(57)36(11-2)58-37-21-20-30(45(6,7)12-3)24-33(37)46(8,9)13-4/h14,18-21,23-26,28,36H,10-13,15-17,22,27H2,1-9H3,(H,50,57)(H,51,52,56).
What are the key properties of [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate?
[3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate has a molecular weight of 867.36 g/mol, XLogP of 12.20, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoyl]amino]-4-(3-methylpiperidin-1-yl)-1-(2,4,6-trichlorophenyl)pyrazol-5-yl] butanoate is sourced from PubChem (CID 20556950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).