methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate

C23H20ClF3N2O3 — CID 66699166

IUPACmethyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)nc1
InChIInChI=1S/C23H20ClF3N2O3/c1-13-10-17(8-9-28-13)22(31,23(25,26)27)14(2)18-6-4-15(11-19(18)24)20-7-5-16(12-29-20)21(30)32-3/h4-12,14,31H,1-3H3
InChIKeyIFSLPNWFBMRENT-UHFFFAOYSA-N
MW464.87 g/mol
LogP5.45
Rot. Bonds5

About methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate

methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate (PubChem CID 66699166) has the molecular formula C23H20ClF3N2O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate
PubChem CID66699166
Molecular FormulaC23H20ClF3N2O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Namemethyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)nc1
InChIInChI=1S/C23H20ClF3N2O3/c1-13-10-17(8-9-28-13)22(31,23(25,26)27)14(2)18-6-4-15(11-19(18)24)20-7-5-16(12-29-20)21(30)32-3/h4-12,14,31H,1-3H3
InChIKeyIFSLPNWFBMRENT-UHFFFAOYSA-N
XLogP5.45
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.87
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate 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 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate (CID 66699166) is methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccc(C(C)C(O)(c3ccnc(C)c3)C(F)(F)F)c(Cl)c2)nc1.
What is the InChIKey of methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate?
The InChIKey is IFSLPNWFBMRENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3/c1-13-10-17(8-9-28-13)22(31,23(25,26)27)14(2)18-6-4-15(11-19(18)24)20-7-5-16(12-29-20)21(30)32-3/h4-12,14,31H,1-3H3.
What are the key properties of methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate?
methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate has a molecular weight of 464.87 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 66699166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).