methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate

C47H34Cl4F6N4O7 — CID 90724804

IUPACmethyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C(C)C(OC(=O)c3cccc(NC(=O)c4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)c3)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C47H34Cl4F6N4O7/c1-24(44(66,46(52,53)54)30-14-16-58-38(50)22-30)34-12-10-26(20-36(34)48)40(62)61-33-9-5-7-29(19-33)43(65)68-45(47(55,56)57,31-15-17-59-39(51)23-31)25(2)35-13-11-27(21-37(35)49)41(63)60-32-8-4-6-28(18-32)42(64)67-3/h4-25,66H,1-3H3,(H,60,63)(H,61,62)
InChIKeyJEEJZZGBOLFRFX-UHFFFAOYSA-N
MW1022.61 g/mol
LogP12.35
Rot. Bonds13

About methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate

methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate (PubChem CID 90724804) has the molecular formula C47H34Cl4F6N4O7 and a molecular weight of 1022.61 g/mol. Its IUPAC name is methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate
PubChem CID90724804
Molecular FormulaC47H34Cl4F6N4O7
Molecular Weight1022.61 g/mol
Exact Mass1020.11
IUPAC Namemethyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(C(C)C(OC(=O)c3cccc(NC(=O)c4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)c3)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C47H34Cl4F6N4O7/c1-24(44(66,46(52,53)54)30-14-16-58-38(50)22-30)34-12-10-26(20-36(34)48)40(62)61-33-9-5-7-29(19-33)43(65)68-45(47(55,56)57,31-15-17-59-39(51)23-31)25(2)35-13-11-27(21-37(35)49)41(63)60-32-8-4-6-28(18-32)42(64)67-3/h4-25,66H,1-3H3,(H,60,63)(H,61,62)
InChIKeyJEEJZZGBOLFRFX-UHFFFAOYSA-N
XLogP12.35
TPSA156.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001022.61
LogP ≤ 512.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate (CID 90724804) is methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc(C(C)C(OC(=O)c3cccc(NC(=O)c4ccc(C(C)C(O)(c5ccnc(Cl)c5)C(F)(F)F)c(Cl)c4)c3)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate?
The InChIKey is JEEJZZGBOLFRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34Cl4F6N4O7/c1-24(44(66,46(52,53)54)30-14-16-58-38(50)22-30)34-12-10-26(20-36(34)48)40(62)61-33-9-5-7-29(19-33)43(65)68-45(47(55,56)57,31-15-17-59-39(51)23-31)25(2)35-13-11-27(21-37(35)49)41(63)60-32-8-4-6-28(18-32)42(64)67-3/h4-25,66H,1-3H3,(H,60,63)(H,61,62).
What are the key properties of methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate?
methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate has a molecular weight of 1022.61 g/mol, XLogP of 12.35, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-chloro-4-[3-[3-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]benzoate is sourced from PubChem (CID 90724804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).