YMUBSAUSRRMXCC-UHFFFAOYSA-N

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

C₂₅H₃₁F₃N₆O₃ — CID 118881112

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

IUPAC1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[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)CC3)n2)c1

InChIInChI=1S/C25H31F3N6O3/c1-16-23(17(2)37-32-16)21-12-22(34-9-7-33(8-10-34)15-25(26,27)28)31-24(30-21)18-5-4-6-20(11-18)36-14-19(35)13-29-3/h4-6,11-12,19,29,35H,7-10,13-15H2,1-3H3

InChIKeyYMUBSAUSRRMXCC-UHFFFAOYSA-N

MW520.56 g/mol

LogP3.06

Rot. Bonds9

About YMUBSAUSRRMXCC-UHFFFAOYSA-N

YMUBSAUSRRMXCC-UHFFFAOYSA-N (PubChem CID 118881112) has the molecular formula C₂₅H₃₁F₃N₆O₃ and a molecular weight of 520.56 g/mol. Its IUPAC name is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name	YMUBSAUSRRMXCC-UHFFFAOYSA-N
PubChem CID	118881112
Molecular Formula	C₂₅H₃₁F₃N₆O₃
Molecular Weight	520.56 g/mol
Exact Mass	520.24
IUPAC Name	1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[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)CC3)n2)c1
InChI	InChI=1S/C25H31F3N6O3/c1-16-23(17(2)37-32-16)21-12-22(34-9-7-33(8-10-34)15-25(26,27)28)31-24(30-21)18-5-4-6-20(11-18)36-14-19(35)13-29-3/h4-6,11-12,19,29,35H,7-10,13-15H2,1-3H3
InChIKey	YMUBSAUSRRMXCC-UHFFFAOYSA-N
XLogP	3.06
TPSA	99.78 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of YMUBSAUSRRMXCC-UHFFFAOYSA-N?

The IUPAC name of YMUBSAUSRRMXCC-UHFFFAOYSA-N (CID 118881112) is 1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol.

What is the SMILES notation for YMUBSAUSRRMXCC-UHFFFAOYSA-N?

The canonical SMILES for YMUBSAUSRRMXCC-UHFFFAOYSA-N is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)cc(N3CCN(CC(F)(F)F)CC3)n2)c1.

What is the InChIKey of YMUBSAUSRRMXCC-UHFFFAOYSA-N?

The InChIKey is YMUBSAUSRRMXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N6O3/c1-16-23(17(2)37-32-16)21-12-22(34-9-7-33(8-10-34)15-25(26,27)28)31-24(30-21)18-5-4-6-20(11-18)36-14-19(35)13-29-3/h4-6,11-12,19,29,35H,7-10,13-15H2,1-3H3.

What are the key properties of YMUBSAUSRRMXCC-UHFFFAOYSA-N?

YMUBSAUSRRMXCC-UHFFFAOYSA-N has a molecular weight of 520.56 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for YMUBSAUSRRMXCC-UHFFFAOYSA-N is sourced from PubChem (CID 118881112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118881112 — identifiers, structure, computed properties (public domain)

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