[(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

C26H30F3NO7 — CID 158501662

About [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate

[(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (PubChem CID 158501662) has the molecular formula C26H30F3NO7 and a molecular weight of 525.52 g/mol. Its IUPAC name is [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

Molecular Properties

• Compound Name: [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• PubChem CID: 158501662
• Molecular Formula: C26H30F3NO7
• Molecular Weight: 525.52 g/mol
• Exact Mass: 525.20
• IUPAC Name: [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate
• SMILES: COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)Oc2ccc(C(F)(F)F)cc2)c1OC(C)=O
• InChI: InChI=1S/C26H30F3NO7/c1-14(2)23(16(4)35-19-9-7-18(8-10-19)26(27,28)29)37-25(33)15(3)13-20(32)22-24(36-17(5)31)21(34-6)11-12-30-22/h7-12,14-16,23H,13H2,1-6H3/t15-,16+,23-/m1/s1
• InChIKey: HJYSMNITTXMOND-VBURHUQHSA-N
• XLogP: 5.28
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The IUPAC name of [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate (CID 158501662) is [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate.

What is the SMILES notation for [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The canonical SMILES for [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is COc1ccnc(C(=O)C[C@@H](C)C(=O)O[C@H](C(C)C)[C@H](C)Oc2ccc(C(F)(F)F)cc2)c1OC(C)=O.

What is the InChIKey of [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

The InChIKey is HJYSMNITTXMOND-VBURHUQHSA-N. The full InChI is InChI=1S/C26H30F3NO7/c1-14(2)23(16(4)35-19-9-7-18(8-10-19)26(27,28)29)37-25(33)15(3)13-20(32)22-24(36-17(5)31)21(34-6)11-12-30-22/h7-12,14-16,23H,13H2,1-6H3/t15-,16+,23-/m1/s1.

What are the key properties of [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate?

[(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate has a molecular weight of 525.52 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-2-methyl-4-[4-(trifluoromethyl)phenoxy]pentan-3-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-oxobutanoate is sourced from PubChem (CID 158501662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).