methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate

C26H22ClF3N2O4 — CID 59507312

About methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate

methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate (PubChem CID 59507312) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
• PubChem CID: 59507312
• Molecular Formula: C26H22ClF3N2O4
• Molecular Weight: 518.92 g/mol
• Exact Mass: 518.12
• IUPAC Name: methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(Oc2ccc([C@H](C)[C@](O)(c3cc(C)c(C#N)c(C)c3)C(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C26H22ClF3N2O4/c1-14-9-18(10-15(2)21(14)12-31)25(34,26(28,29)30)16(3)20-7-6-19(11-22(20)27)36-23-8-5-17(13-32-23)24(33)35-4/h5-11,13,16,34H,1-4H3/t16-,25-/m0/s1
• InChIKey: ZEBCDESIMLMNQM-LMKMVOKYSA-N
• XLogP: 6.36
• TPSA: 92.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.92
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate (CID 59507312) is methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate is COC(=O)c1ccc(Oc2ccc([C@H](C)[C@](O)(c3cc(C)c(C#N)c(C)c3)C(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

The InChIKey is ZEBCDESIMLMNQM-LMKMVOKYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c1-14-9-18(10-15(2)21(14)12-31)25(34,26(28,29)30)16(3)20-7-6-19(11-22(20)27)36-23-8-5-17(13-32-23)24(33)35-4/h5-11,13,16,34H,1-4H3/t16-,25-/m0/s1.

What are the key properties of methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate?

methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate has a molecular weight of 518.92 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[3-chloro-4-[(2S,3S)-3-(4-cyano-3,5-dimethylphenyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 59507312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).