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

C25H22ClF4NO4 — CID 59508644

IUPACmethyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
SMILESCCn1cc([C@@](O)([C@@H](C)c2ccc(-c3ccc(C(=O)OC)c(F)c3)cc2Cl)C(F)(F)F)ccc1=O
InChIInChI=1S/C25H22ClF4NO4/c1-4-31-13-17(7-10-22(31)32)24(34,25(28,29)30)14(2)18-8-5-15(11-20(18)26)16-6-9-19(21(27)12-16)23(33)35-3/h5-14,34H,4H2,1-3H3/t14-,24-/m0/s1
InChIKeyQJJPUPOEDGAJCR-BSEYFRJRSA-N
MW511.90 g/mol
LogP5.67
Rot. Bonds6

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

methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate (PubChem CID 59508644) has the molecular formula C25H22ClF4NO4 and a molecular weight of 511.90 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
PubChem CID59508644
Molecular FormulaC25H22ClF4NO4
Molecular Weight511.90 g/mol
Exact Mass511.12
IUPAC Namemethyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate
SMILESCCn1cc([C@@](O)([C@@H](C)c2ccc(-c3ccc(C(=O)OC)c(F)c3)cc2Cl)C(F)(F)F)ccc1=O
InChIInChI=1S/C25H22ClF4NO4/c1-4-31-13-17(7-10-22(31)32)24(34,25(28,29)30)14(2)18-8-5-15(11-20(18)26)16-6-9-19(21(27)12-16)23(33)35-3/h5-14,34H,4H2,1-3H3/t14-,24-/m0/s1
InChIKeyQJJPUPOEDGAJCR-BSEYFRJRSA-N
XLogP5.67
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.90
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate (CID 59508644) is methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate is CCn1cc([C@@](O)([C@@H](C)c2ccc(-c3ccc(C(=O)OC)c(F)c3)cc2Cl)C(F)(F)F)ccc1=O.
What is the InChIKey of methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?
The InChIKey is QJJPUPOEDGAJCR-BSEYFRJRSA-N. The full InChI is InChI=1S/C25H22ClF4NO4/c1-4-31-13-17(7-10-22(31)32)24(34,25(28,29)30)14(2)18-8-5-15(11-20(18)26)16-6-9-19(21(27)12-16)23(33)35-3/h5-14,34H,4H2,1-3H3/t14-,24-/m0/s1.
What are the key properties of methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate?
methyl 4-[3-chloro-4-[(2S,3S)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate has a molecular weight of 511.90 g/mol, XLogP of 5.67, 6 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)-3-(1-ethyl-6-oxo-3-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-2-fluorobenzoate is sourced from PubChem (CID 59508644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).