methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

C38H28Cl2F8N2O4 — CID 90819432

IUPACmethyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C38H28Cl2F8N2O4/c1-19(28-6-4-26(41)17-30(28)39)35(52,37(43,44)45)24-8-10-49-32(15-24)21-12-22(14-23(13-21)34(51)54-3)33-16-25(9-11-50-33)36(53,38(46,47)48)20(2)29-7-5-27(42)18-31(29)40/h4-20,52-53H,1-3H3
InChIKeyQPTDOZZLIOPOAD-UHFFFAOYSA-N
MW799.54 g/mol
LogP10.29
Rot. Bonds9

About methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 90819432) has the molecular formula C38H28Cl2F8N2O4 and a molecular weight of 799.54 g/mol. Its IUPAC name is methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
PubChem CID90819432
Molecular FormulaC38H28Cl2F8N2O4
Molecular Weight799.54 g/mol
Exact Mass798.13
IUPAC Namemethyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C38H28Cl2F8N2O4/c1-19(28-6-4-26(41)17-30(28)39)35(52,37(43,44)45)24-8-10-49-32(15-24)21-12-22(14-23(13-21)34(51)54-3)33-16-25(9-11-50-33)36(53,38(46,47)48)20(2)29-7-5-27(42)18-31(29)40/h4-20,52-53H,1-3H3
InChIKeyQPTDOZZLIOPOAD-UHFFFAOYSA-N
XLogP10.29
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.54
LogP ≤ 510.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate with MolForge

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Related Compounds

3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-4-carboxylic acid methyl ester
CID 46939952
3'-Chloro-4'-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-biphenyl-3-carboxylic acid ethyl ester
CID 46940022
Methyl 4-[3-chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
CID 46940024
3'-Chloro-4'-{2-[2-(3-ethoxycarbonyl-phenyl)-pyridin-4-yl]-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl}-biphenyl-3-carboxylic acid ethyl ester
CID 46940107
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
3-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]benzoic acid
CID 46940194
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
4-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid
CID 46940382
4-({3-Chloro-4-[-2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-benzoyl}-methyl-amino)-benzoic acid methyl ester
CID 46941003
Methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridin-2-yl]benzoate
CID 57421273

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (CID 90819432) is methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is COC(=O)c1cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)cc(-c2cc(C(O)(C(C)c3ccc(F)cc3Cl)C(F)(F)F)ccn2)c1.
What is the InChIKey of methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is QPTDOZZLIOPOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28Cl2F8N2O4/c1-19(28-6-4-26(41)17-30(28)39)35(52,37(43,44)45)24-8-10-49-32(15-24)21-12-22(14-23(13-21)34(51)54-3)33-16-25(9-11-50-33)36(53,38(46,47)48)20(2)29-7-5-27(42)18-31(29)40/h4-20,52-53H,1-3H3.
What are the key properties of methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 799.54 g/mol, XLogP of 10.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-bis[4-[3-(2-chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 90819432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).