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

C24H20ClF4NO5 — CID 59508675

IUPACmethyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)c([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c2)cc1F
InChIInChI=1S/C24H20ClF4NO5/c1-13(23(33,24(27,28)29)14-4-9-21(31)30(2)12-14)18-10-15(6-8-19(18)25)35-16-5-7-17(20(26)11-16)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1
InChIKeyUFNHCSPBARYIGQ-NPMABZOXSA-N
MW513.87 g/mol
LogP5.31
Rot. Bonds6

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

methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate (PubChem CID 59508675) has the molecular formula C24H20ClF4NO5 and a molecular weight of 513.87 g/mol. Its IUPAC name is methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
PubChem CID59508675
Molecular FormulaC24H20ClF4NO5
Molecular Weight513.87 g/mol
Exact Mass513.10
IUPAC Namemethyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)c([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c2)cc1F
InChIInChI=1S/C24H20ClF4NO5/c1-13(23(33,24(27,28)29)14-4-9-21(31)30(2)12-14)18-10-15(6-8-19(18)25)35-16-5-7-17(20(26)11-16)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1
InChIKeyUFNHCSPBARYIGQ-NPMABZOXSA-N
XLogP5.31
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.87
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[2,3-dichloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 59508749
5-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 59508757
methyl 4-[4-chloro-3-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 66699013
methyl 4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenoxy]-2-fluorobenzoate
CID 66697003
5-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-1-methylpyridin-2-one
CID 57421327
methyl 2-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoate
CID 172782480
2-chloro-5-[3-chloro-4-[3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 66699365
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 46940469
methyl 2-chloro-6-[3-chloro-4-[3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
CID 86645877
4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(5-methyl-6-oxo-1H-pyridin-3-yl)butan-2-yl]phenoxy]-2-fluorobenzoic acid
CID 66699132
methyl 6-[3-chloro-4-[(2S,3S)-3-(1,5-dimethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
CID 59508618
2-chloro-4-[3-chloro-4-[(2S,3S)-3-(1,3-dimethyl-2,2-dioxo-2λ6,1,3-benzothiadiazol-5-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]benzoic acid
CID 59507385

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate (CID 59508675) is methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate is COC(=O)c1ccc(Oc2ccc(Cl)c([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c2)cc1F.
What is the InChIKey of methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?
The InChIKey is UFNHCSPBARYIGQ-NPMABZOXSA-N. The full InChI is InChI=1S/C24H20ClF4NO5/c1-13(23(33,24(27,28)29)14-4-9-21(31)30(2)12-14)18-10-15(6-8-19(18)25)35-16-5-7-17(20(26)11-16)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1.
What are the key properties of methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate?
methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate has a molecular weight of 513.87 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]-2-fluorobenzoate is sourced from PubChem (CID 59508675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).