LXXBOUQELXUZNA-UHFFFAOYSA-N

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

C₂₉H₃₅F₃N₈O₃ — CID 118105720

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

IUPAC1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone

SMILESCOc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1

InChIInChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-4-6-23(25(17-21)42-2)35-27-22(29(30,31)32)18-34-28(37-27)36-24-7-5-20(16-26(24)43-3)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37)

InChIKeyLXXBOUQELXUZNA-UHFFFAOYSA-N

MW600.65 g/mol

LogP4.08

Rot. Bonds8

About LXXBOUQELXUZNA-UHFFFAOYSA-N

LXXBOUQELXUZNA-UHFFFAOYSA-N (PubChem CID 118105720) has the molecular formula C₂₉H₃₅F₃N₈O₃ and a molecular weight of 600.65 g/mol. Its IUPAC name is 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name	LXXBOUQELXUZNA-UHFFFAOYSA-N
PubChem CID	118105720
Molecular Formula	C₂₉H₃₅F₃N₈O₃
Molecular Weight	600.65 g/mol
Exact Mass	600.28
IUPAC Name	1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES	COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1
InChI	InChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-4-6-23(25(17-21)42-2)35-27-22(29(30,31)32)18-34-28(37-27)36-24-7-5-20(16-26(24)43-3)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37)
InChIKey	LXXBOUQELXUZNA-UHFFFAOYSA-N
XLogP	4.08
TPSA	107.12 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	8
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.65
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of LXXBOUQELXUZNA-UHFFFAOYSA-N (CID 118105720) is 1-[4-[3-methoxy-4-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.

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

The canonical SMILES for LXXBOUQELXUZNA-UHFFFAOYSA-N is COc1cc(N2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccc(N3CCN(C(C)=O)CC3)cc2OC)n1.

What is the InChIKey of LXXBOUQELXUZNA-UHFFFAOYSA-N?

The InChIKey is LXXBOUQELXUZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N8O3/c1-19(41)38-12-14-40(15-13-38)21-4-6-23(25(17-21)42-2)35-27-22(29(30,31)32)18-34-28(37-27)36-24-7-5-20(16-26(24)43-3)39-10-8-33-9-11-39/h4-7,16-18,33H,8-15H2,1-3H3,(H2,34,35,36,37).

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

LXXBOUQELXUZNA-UHFFFAOYSA-N has a molecular weight of 600.65 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for LXXBOUQELXUZNA-UHFFFAOYSA-N is sourced from PubChem (CID 118105720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 118105720 — identifiers, structure, computed properties (public domain)

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