2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

C23H21ClF4N4O3 — CID 166869876

About 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one

2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (PubChem CID 166869876) has the molecular formula C23H21ClF4N4O3 and a molecular weight of 512.89 g/mol. Its IUPAC name is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• PubChem CID: 166869876
• Molecular Formula: C23H21ClF4N4O3
• Molecular Weight: 512.89 g/mol
• Exact Mass: 512.12
• IUPAC Name: 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one
• SMILES: CCn1c(CO)nn(-c2cc(O[C@H](C)C(F)(F)F)c3c(ccn3Cc3c(F)cccc3Cl)c2)c1=O
• InChI: InChI=1S/C23H21ClF4N4O3/c1-3-31-20(12-33)29-32(22(31)34)15-9-14-7-8-30(11-16-17(24)5-4-6-18(16)25)21(14)19(10-15)35-13(2)23(26,27)28/h4-10,13,33H,3,11-12H2,1-2H3/t13-/m1/s1
• InChIKey: KYGNJVPPLNDKBT-CYBMUJFWSA-N
• XLogP: 4.67
• TPSA: 74.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.89
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The IUPAC name of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one (CID 166869876) is 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one.

What is the SMILES notation for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The canonical SMILES for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is CCn1c(CO)nn(-c2cc(O[C@H](C)C(F)(F)F)c3c(ccn3Cc3c(F)cccc3Cl)c2)c1=O.

What is the InChIKey of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

The InChIKey is KYGNJVPPLNDKBT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3/c1-3-31-20(12-33)29-32(22(31)34)15-9-14-7-8-30(11-16-17(24)5-4-6-18(16)25)21(14)19(10-15)35-13(2)23(26,27)28/h4-10,13,33H,3,11-12H2,1-2H3/t13-/m1/s1.

What are the key properties of 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one?

2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one has a molecular weight of 512.89 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2-chloro-6-fluorophenyl)methyl]-7-[(2R)-1,1,1-trifluoropropan-2-yl]oxyindol-5-yl]-4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 166869876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).