2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid

C46H33Cl4F6N5O7 — CID 91110928

IUPAC2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid
SMILESCC(c1ccc(C(=O)N(C)c2ccc(C(=O)OC(c3ccnc(Cl)c3)(C(C)c3ccc(C(=O)Nc4cc(C(=O)O)ccn4)cc3Cl)C(F)(F)F)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C46H33Cl4F6N5O7/c1-23(43(67,45(51,52)53)29-13-16-57-36(49)21-29)32-11-7-27(19-35(32)48)40(63)61(3)31-8-4-25(5-9-31)42(66)68-44(46(54,55)56,30-14-17-58-37(50)22-30)24(2)33-10-6-26(18-34(33)47)39(62)60-38-20-28(41(64)65)12-15-59-38/h4-24,67H,1-3H3,(H,64,65)(H,59,60,62)
InChIKeyZRMQGMVFMHPCOG-UHFFFAOYSA-N
MW1023.60 g/mol
LogP11.68
Rot. Bonds13

About 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid

2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid (PubChem CID 91110928) has the molecular formula C46H33Cl4F6N5O7 and a molecular weight of 1023.60 g/mol. Its IUPAC name is 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid
PubChem CID91110928
Molecular FormulaC46H33Cl4F6N5O7
Molecular Weight1023.60 g/mol
Exact Mass1021.10
IUPAC Name2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid
SMILESCC(c1ccc(C(=O)N(C)c2ccc(C(=O)OC(c3ccnc(Cl)c3)(C(C)c3ccc(C(=O)Nc4cc(C(=O)O)ccn4)cc3Cl)C(F)(F)F)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C46H33Cl4F6N5O7/c1-23(43(67,45(51,52)53)29-13-16-57-36(49)21-29)32-11-7-27(19-35(32)48)40(63)61(3)31-8-4-25(5-9-31)42(66)68-44(46(54,55)56,30-14-17-58-37(50)22-30)24(2)33-10-6-26(18-34(33)47)39(62)60-38-20-28(41(64)65)12-15-59-38/h4-24,67H,1-3H3,(H,64,65)(H,59,60,62)
InChIKeyZRMQGMVFMHPCOG-UHFFFAOYSA-N
XLogP11.68
TPSA171.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001023.60
LogP ≤ 511.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid (CID 91110928) is 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid is CC(c1ccc(C(=O)N(C)c2ccc(C(=O)OC(c3ccnc(Cl)c3)(C(C)c3ccc(C(=O)Nc4cc(C(=O)O)ccn4)cc3Cl)C(F)(F)F)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?
The InChIKey is ZRMQGMVFMHPCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33Cl4F6N5O7/c1-23(43(67,45(51,52)53)29-13-16-57-36(49)21-29)32-11-7-27(19-35(32)48)40(63)61(3)31-8-4-25(5-9-31)42(66)68-44(46(54,55)56,30-14-17-58-37(50)22-30)24(2)33-10-6-26(18-34(33)47)39(62)60-38-20-28(41(64)65)12-15-59-38/h4-24,67H,1-3H3,(H,64,65)(H,59,60,62).
What are the key properties of 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid?
2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid has a molecular weight of 1023.60 g/mol, XLogP of 11.68, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[3-[4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoyl]oxy-3-(2-chloro-4-pyridinyl)-4,4,4-trifluorobutan-2-yl]benzoyl]amino]pyridine-4-carboxylic acid is sourced from PubChem (CID 91110928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).