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

C24H22ClF3N2O5 — CID 59508618

About 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

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 (PubChem CID 59508618) has the molecular formula C24H22ClF3N2O5 and a molecular weight of 510.90 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59508618
• Molecular Formula: C24H22ClF3N2O5
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.12
• IUPAC Name: 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
• SMILES: COC(=O)c1ccc(Oc2ccc([C@H](C)[C@](O)(c3cc(C)c(=O)n(C)c3)C(F)(F)F)c(Cl)c2)nc1
• InChI: InChI=1S/C24H22ClF3N2O5/c1-13-9-16(12-30(3)21(13)31)23(33,24(26,27)28)14(2)18-7-6-17(10-19(18)25)35-20-8-5-15(11-29-20)22(32)34-4/h5-12,14,33H,1-4H3/t14-,23-/m0/s1
• InChIKey: RWKOXZLKXQROHX-PSLXWICFSA-N
• XLogP: 4.87
• TPSA: 90.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)c1ccc(Oc2ccc([C@H](C)[C@](O)(c3cc(C)c(=O)n(C)c3)C(F)(F)F)c(Cl)c2)nc1.

What is the InChIKey of 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?

The InChIKey is RWKOXZLKXQROHX-PSLXWICFSA-N. The full InChI is InChI=1S/C24H22ClF3N2O5/c1-13-9-16(12-30(3)21(13)31)23(33,24(26,27)28)14(2)18-7-6-17(10-19(18)25)35-20-8-5-15(11-29-20)22(32)34-4/h5-12,14,33H,1-4H3/t14-,23-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 510.90 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59508618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).