ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate

C24H19ClF5NO3 — CID 91310515

IUPACethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2cc(C(O)C(CC(F)(F)F)c3ccc(F)cc3Cl)ccn2)ccc1F
InChIInChI=1S/C24H19ClF5NO3/c1-2-34-23(33)17-9-13(3-6-20(17)27)21-10-14(7-8-31-21)22(32)18(12-24(28,29)30)16-5-4-15(26)11-19(16)25/h3-11,18,22,32H,2,12H2,1H3
InChIKeyDLRBJNIBTJCGJZ-UHFFFAOYSA-N
MW499.86 g/mol
LogP6.63
Rot. Bonds7

About ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate

ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate (PubChem CID 91310515) has the molecular formula C24H19ClF5NO3 and a molecular weight of 499.86 g/mol. Its IUPAC name is ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
PubChem CID91310515
Molecular FormulaC24H19ClF5NO3
Molecular Weight499.86 g/mol
Exact Mass499.10
IUPAC Nameethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate
SMILESCCOC(=O)c1cc(-c2cc(C(O)C(CC(F)(F)F)c3ccc(F)cc3Cl)ccn2)ccc1F
InChIInChI=1S/C24H19ClF5NO3/c1-2-34-23(33)17-9-13(3-6-20(17)27)21-10-14(7-8-31-21)22(32)18(12-24(28,29)30)16-5-4-15(26)11-19(16)25/h3-11,18,22,32H,2,12H2,1H3
InChIKeyDLRBJNIBTJCGJZ-UHFFFAOYSA-N
XLogP6.63
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.86
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate with MolForge

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Related Compounds

US10752596, Example 142
CID 138654006
2-Chloro-5-(pyridin-2-yl)benzoic acid
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[3-(Trifluoromethyl)phenyl]methyl 2-(2-chlorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
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[4-chloro-3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
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3-Chloro-2-(4-chloro-3-methoxycarbonylphenyl)-5-trifluoromethylpyridine
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3-Chloro-2-(4-chloro-3-isopropoxycarbonylphenyl)-5-trifluoromethylpyridine
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5-[3-(2-Chloro-4-fluorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]pyridine-2-carboxylic acid
CID 25254926
Methyl 2-chloro-5-[[2-(4-fluorophenyl)-2-hydroxyacetyl]-[2-[5-(trifluoromethyl)pyridin-2-yl]ethyl]amino]benzoate
CID 44545645
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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
The IUPAC name of ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate (CID 91310515) is ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate.
What is the SMILES notation for ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
The canonical SMILES for ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate is CCOC(=O)c1cc(-c2cc(C(O)C(CC(F)(F)F)c3ccc(F)cc3Cl)ccn2)ccc1F.
What is the InChIKey of ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
The InChIKey is DLRBJNIBTJCGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF5NO3/c1-2-34-23(33)17-9-13(3-6-20(17)27)21-10-14(7-8-31-21)22(32)18(12-24(28,29)30)16-5-4-15(26)11-19(16)25/h3-11,18,22,32H,2,12H2,1H3.
What are the key properties of ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate?
ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate has a molecular weight of 499.86 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[2-(2-chloro-4-fluorophenyl)-4,4,4-trifluoro-1-hydroxybutyl]-2-pyridinyl]-2-fluorobenzoate is sourced from PubChem (CID 91310515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).