methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate

C24H20ClF4NO4 — CID 59508617

IUPACmethyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C24H20ClF4NO4/c1-13(23(33,24(27,28)29)16-6-9-21(31)30(2)12-16)17-7-4-14(10-19(17)25)15-5-8-18(20(26)11-15)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1
InChIKeyYFNLBAYTFSHTGD-NPMABZOXSA-N
MW497.87 g/mol
LogP5.18
Rot. Bonds5

About methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate

methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 59508617) has the molecular formula C24H20ClF4NO4 and a molecular weight of 497.87 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate
PubChem CID59508617
Molecular FormulaC24H20ClF4NO4
Molecular Weight497.87 g/mol
Exact Mass497.10
IUPAC Namemethyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2ccc([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1F
InChIInChI=1S/C24H20ClF4NO4/c1-13(23(33,24(27,28)29)16-6-9-21(31)30(2)12-16)17-7-4-14(10-19(17)25)15-5-8-18(20(26)11-15)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1
InChIKeyYFNLBAYTFSHTGD-NPMABZOXSA-N
XLogP5.18
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.87
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate (CID 59508617) is methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate is COC(=O)c1ccc(-c2ccc([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1F.
What is the InChIKey of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
The InChIKey is YFNLBAYTFSHTGD-NPMABZOXSA-N. The full InChI is InChI=1S/C24H20ClF4NO4/c1-13(23(33,24(27,28)29)16-6-9-21(31)30(2)12-16)17-7-4-14(10-19(17)25)15-5-8-18(20(26)11-15)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1.
What are the key properties of methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate?
methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 497.87 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 59508617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).