(1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one

C27H26ClF6N3O5 — CID 163817538

About (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one

(1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one (PubChem CID 163817538) has the molecular formula C27H26ClF6N3O5 and a molecular weight of 621.96 g/mol. Its IUPAC name is (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one.

Molecular Properties

• Compound Name: (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one
• PubChem CID: 163817538
• Molecular Formula: C27H26ClF6N3O5
• Molecular Weight: 621.96 g/mol
• Exact Mass: 621.15
• IUPAC Name: (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one
• SMILES: CC1[C@H]([C@H](OCc2ccc(Cl)cc2)C(=O)CCC(F)(F)F)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1
• InChI: InChI=1S/C27H26ClF6N3O5/c1-13-23(37-10-19(35-36-37)15-8-17(29)22(31)18(30)9-15)24(40)21(11-38)42-25(13)26(20(39)6-7-27(32,33)34)41-12-14-2-4-16(28)5-3-14/h2-5,8-10,13,21,23-26,38,40H,6-7,11-12H2,1H3/t13?,21?,23-,24+,25-,26-/m1/s1
• InChIKey: NSPPPCHWLVSHQQ-ZJIHVKCKSA-N
• XLogP: 4.81
• TPSA: 106.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.96
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one?

The IUPAC name of (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one (CID 163817538) is (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one.

What is the SMILES notation for (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one?

The canonical SMILES for (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one is CC1[C@H]([C@H](OCc2ccc(Cl)cc2)C(=O)CCC(F)(F)F)OC(CO)[C@H](O)[C@@H]1n1cc(-c2cc(F)c(F)c(F)c2)nn1.

What is the InChIKey of (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one?

The InChIKey is NSPPPCHWLVSHQQ-ZJIHVKCKSA-N. The full InChI is InChI=1S/C27H26ClF6N3O5/c1-13-23(37-10-19(35-36-37)15-8-17(29)22(31)18(30)9-15)24(40)21(11-38)42-25(13)26(20(39)6-7-27(32,33)34)41-12-14-2-4-16(28)5-3-14/h2-5,8-10,13,21,23-26,38,40H,6-7,11-12H2,1H3/t13?,21?,23-,24+,25-,26-/m1/s1.

What are the key properties of (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one?

(1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one has a molecular weight of 621.96 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(4-chlorophenyl)methoxy]-5,5,5-trifluoro-1-[(2R,4R,5R)-5-hydroxy-6-(hydroxymethyl)-3-methyl-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-2-yl]pentan-2-one is sourced from PubChem (CID 163817538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).