OXHFAVPHXGEEJK-PXNSSMCTSA-N

Name: OXHFAVPHXGEEJK-PXNSSMCTSA-N — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₆H₂₄ClF₃N₈O₄ — CID 155071590

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide

SMILESO=C1CC[C@@H](CNC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)N1

InChIInChI=1S/C26H24ClF3N8O4/c27-16-7-5-15(6-8-16)23-35-37(25(42)36(23)12-20(39)26(28,29)30)13-21-32-14-38(34-21)19-4-2-1-3-18(19)24(41)31-11-17-9-10-22(40)33-17/h1-8,14,17,20,39H,9-13H2,(H,31,41)(H,33,40)/t17-,20-/m0/s1

InChIKeyOXHFAVPHXGEEJK-PXNSSMCTSA-N

MW604.98 g/mol

LogP1.93

Rot. Bonds9

About OXHFAVPHXGEEJK-PXNSSMCTSA-N

OXHFAVPHXGEEJK-PXNSSMCTSA-N (PubChem CID 155071590) has the molecular formula C₂₆H₂₄ClF₃N₈O₄ and a molecular weight of 604.98 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name	OXHFAVPHXGEEJK-PXNSSMCTSA-N
PubChem CID	155071590
Molecular Formula	C₂₆H₂₄ClF₃N₈O₄
Molecular Weight	604.98 g/mol
Exact Mass	604.16
IUPAC Name	2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide
SMILES	O=C1CC[C@@H](CNC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)N1
InChI	InChI=1S/C26H24ClF3N8O4/c27-16-7-5-15(6-8-16)23-35-37(25(42)36(23)12-20(39)26(28,29)30)13-21-32-14-38(34-21)19-4-2-1-3-18(19)24(41)31-11-17-9-10-22(40)33-17/h1-8,14,17,20,39H,9-13H2,(H,31,41)(H,33,40)/t17-,20-/m0/s1
InChIKey	OXHFAVPHXGEEJK-PXNSSMCTSA-N
XLogP	1.93
TPSA	148.96 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	9
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.98
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of OXHFAVPHXGEEJK-PXNSSMCTSA-N?

The IUPAC name of OXHFAVPHXGEEJK-PXNSSMCTSA-N (CID 155071590) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]benzamide.

What is the SMILES notation for OXHFAVPHXGEEJK-PXNSSMCTSA-N?

The canonical SMILES for OXHFAVPHXGEEJK-PXNSSMCTSA-N is O=C1CC[C@@H](CNC(=O)c2ccccc2-n2cnc(Cn3nc(-c4ccc(Cl)cc4)n(C[C@H](O)C(F)(F)F)c3=O)n2)N1.

What is the InChIKey of OXHFAVPHXGEEJK-PXNSSMCTSA-N?

The InChIKey is OXHFAVPHXGEEJK-PXNSSMCTSA-N. The full InChI is InChI=1S/C26H24ClF3N8O4/c27-16-7-5-15(6-8-16)23-35-37(25(42)36(23)12-20(39)26(28,29)30)13-21-32-14-38(34-21)19-4-2-1-3-18(19)24(41)31-11-17-9-10-22(40)33-17/h1-8,14,17,20,39H,9-13H2,(H,31,41)(H,33,40)/t17-,20-/m0/s1.

What are the key properties of OXHFAVPHXGEEJK-PXNSSMCTSA-N?

OXHFAVPHXGEEJK-PXNSSMCTSA-N has a molecular weight of 604.98 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for OXHFAVPHXGEEJK-PXNSSMCTSA-N is sourced from PubChem (CID 155071590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 155071590 — identifiers, structure, computed properties (public domain)

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