4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid

C57H44ClF3N4O5 — CID 123460538

IUPAC4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid
SMILESCc1ccccc1[C@H](CC(=NOC(=O)c1ccc(-c2ccc([C@@H](CC(N=O)c3ccnc(C(F)(F)F)c3)c3ccccc3C)cc2)cc1)c1ccnc(Cl)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C57H44ClF3N4O5/c1-35-7-3-5-9-47(35)49(33-51(64-69)45-27-29-62-53(31-45)57(59,60)61)41-19-11-38(12-20-41)40-17-25-44(26-18-40)56(68)70-65-52(46-28-30-63-54(58)32-46)34-50(48-10-6-4-8-36(48)2)42-21-13-37(14-22-42)39-15-23-43(24-16-39)55(66)67/h3-32,49-51H,33-34H2,1-2H3,(H,66,67)/t49-,50-,51?/m1/s1
InChIKeyDTFIYEOPJKKNAP-BRBBWMGVSA-N
MW957.45 g/mol
LogP14.61
Rot. Bonds16

About 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid

4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid (PubChem CID 123460538) has the molecular formula C57H44ClF3N4O5 and a molecular weight of 957.45 g/mol. Its IUPAC name is 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid
PubChem CID123460538
Molecular FormulaC57H44ClF3N4O5
Molecular Weight957.45 g/mol
Exact Mass956.30
IUPAC Name4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid
SMILESCc1ccccc1[C@H](CC(=NOC(=O)c1ccc(-c2ccc([C@@H](CC(N=O)c3ccnc(C(F)(F)F)c3)c3ccccc3C)cc2)cc1)c1ccnc(Cl)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C57H44ClF3N4O5/c1-35-7-3-5-9-47(35)49(33-51(64-69)45-27-29-62-53(31-45)57(59,60)61)41-19-11-38(12-20-41)40-17-25-44(26-18-40)56(68)70-65-52(46-28-30-63-54(58)32-46)34-50(48-10-6-4-8-36(48)2)42-21-13-37(14-22-42)39-15-23-43(24-16-39)55(66)67/h3-32,49-51H,33-34H2,1-2H3,(H,66,67)/t49-,50-,51?/m1/s1
InChIKeyDTFIYEOPJKKNAP-BRBBWMGVSA-N
XLogP14.61
TPSA131.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.45
LogP ≤ 514.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid with MolForge

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Related Compounds

3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
4-[4-[(1R,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166852
4-[4-[(1S,3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166950
4-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136167037
4-[4-[(1R,3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166972
4-[3-[4-(13-Chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]propyl]benzoic acid
CID 166926976
4-[4-[3-[2-(4-Carboxyphenyl)pyridin-4-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
CID 46940108
3'-Chloro-4'-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-biphenyl-4-carboxylic acid
CID 46940111
4-((E)-2-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenyl}-vinyl)-benzoic acid
CID 46940198
4-(2-{3-Chloro-4-[3,3,3-trifluoro-2-hydroxy-1-methyl-2-(2-methyl-pyridin-4-yl)-propyl]-phenyl}-ethyl)-benzoic acid
CID 46940199
5-Chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]methyl]benzoic acid
CID 58415855
4-[4-[(2R,3R)-3-[2-(4-carboxyphenyl)pyridin-4-yl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chlorophenyl]benzoic acid
CID 59508700

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid (CID 123460538) is 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid is Cc1ccccc1[C@H](CC(=NOC(=O)c1ccc(-c2ccc([C@@H](CC(N=O)c3ccnc(C(F)(F)F)c3)c3ccccc3C)cc2)cc1)c1ccnc(Cl)c1)c1ccc(-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid?
The InChIKey is DTFIYEOPJKKNAP-BRBBWMGVSA-N. The full InChI is InChI=1S/C57H44ClF3N4O5/c1-35-7-3-5-9-47(35)49(33-51(64-69)45-27-29-62-53(31-45)57(59,60)61)41-19-11-38(12-20-41)40-17-25-44(26-18-40)56(68)70-65-52(46-28-30-63-54(58)32-46)34-50(48-10-6-4-8-36(48)2)42-21-13-37(14-22-42)39-15-23-43(24-16-39)55(66)67/h3-32,49-51H,33-34H2,1-2H3,(H,66,67)/t49-,50-,51?/m1/s1.
What are the key properties of 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid?
4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid has a molecular weight of 957.45 g/mol, XLogP of 14.61, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-3-(2-chloro-4-pyridinyl)-1-(2-methylphenyl)-3-[4-[4-[(1R)-1-(2-methylphenyl)-3-nitroso-3-[2-(trifluoromethyl)-4-pyridinyl]propyl]phenyl]benzoyl]oxyiminopropyl]phenyl]benzoic acid is sourced from PubChem (CID 123460538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).