XTKDEGIKBGRBNL-QRIPLOBPSA-N

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

C₂₆H₃₃F₃N₆O₃ — CID 118881117

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

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol

SMILESCNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)(F)F)[C@H](C)C3)n2)c1

InChIInChI=1S/C26H33F3N6O3/c1-16-13-34(8-9-35(16)15-26(27,28)29)23-11-22(24-17(2)33-38-18(24)3)31-25(32-23)19-6-5-7-21(10-19)37-14-20(36)12-30-4/h5-7,10-11,16,20,30,36H,8-9,12-15H2,1-4H3/t16-,20?/m1/s1

InChIKeyXTKDEGIKBGRBNL-QRIPLOBPSA-N

MW534.58 g/mol

LogP3.45

Rot. Bonds9

About XTKDEGIKBGRBNL-QRIPLOBPSA-N

XTKDEGIKBGRBNL-QRIPLOBPSA-N (PubChem CID 118881117) has the molecular formula C₂₆H₃₃F₃N₆O₃ and a molecular weight of 534.58 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name	XTKDEGIKBGRBNL-QRIPLOBPSA-N
PubChem CID	118881117
Molecular Formula	C₂₆H₃₃F₃N₆O₃
Molecular Weight	534.58 g/mol
Exact Mass	534.26
IUPAC Name	1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
SMILES	CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)(F)F)[C@H](C)C3)n2)c1
InChI	InChI=1S/C26H33F3N6O3/c1-16-13-34(8-9-35(16)15-26(27,28)29)23-11-22(24-17(2)33-38-18(24)3)31-25(32-23)19-6-5-7-21(10-19)37-14-20(36)12-30-4/h5-7,10-11,16,20,30,36H,8-9,12-15H2,1-4H3/t16-,20?/m1/s1
InChIKey	XTKDEGIKBGRBNL-QRIPLOBPSA-N
XLogP	3.45
TPSA	99.78 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of XTKDEGIKBGRBNL-QRIPLOBPSA-N?

The IUPAC name of XTKDEGIKBGRBNL-QRIPLOBPSA-N (CID 118881117) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for XTKDEGIKBGRBNL-QRIPLOBPSA-N?

The canonical SMILES for XTKDEGIKBGRBNL-QRIPLOBPSA-N is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)(F)F)[C@H](C)C3)n2)c1.

What is the InChIKey of XTKDEGIKBGRBNL-QRIPLOBPSA-N?

The InChIKey is XTKDEGIKBGRBNL-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c1-16-13-34(8-9-35(16)15-26(27,28)29)23-11-22(24-17(2)33-38-18(24)3)31-25(32-23)19-6-5-7-21(10-19)37-14-20(36)12-30-4/h5-7,10-11,16,20,30,36H,8-9,12-15H2,1-4H3/t16-,20?/m1/s1.

What are the key properties of XTKDEGIKBGRBNL-QRIPLOBPSA-N?

XTKDEGIKBGRBNL-QRIPLOBPSA-N has a molecular weight of 534.58 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for XTKDEGIKBGRBNL-QRIPLOBPSA-N is sourced from PubChem (CID 118881117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 118881117 — identifiers, structure, computed properties (public domain)

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