CETSDMHEQTXYBS-UHFFFAOYSA-N

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

C₅₃H₃₁F₃N₆O — CID 154613934

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

IUPAC2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine

SMILESFc1ccc(-c2nc(-c3ccc(C(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1

InChIInChI=1S/C53H31F3N6O/c54-40-22-18-34(19-23-40)51-60-50(33-16-14-32(15-17-33)49(55)56)61-53(62-51)38-11-6-9-36(28-38)35-8-5-10-37(27-35)44-30-45(43-13-3-4-26-57-43)59-52(58-44)39-21-24-46-42(29-39)48-41-12-2-1-7-31(41)20-25-47(48)63-46/h1-30,49H

InChIKeyCETSDMHEQTXYBS-UHFFFAOYSA-N

MW824.87 g/mol

LogP13.85

Rot. Bonds8

About CETSDMHEQTXYBS-UHFFFAOYSA-N

CETSDMHEQTXYBS-UHFFFAOYSA-N (PubChem CID 154613934) has the molecular formula C₅₃H₃₁F₃N₆O and a molecular weight of 824.87 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

Compound Name	CETSDMHEQTXYBS-UHFFFAOYSA-N
PubChem CID	154613934
Molecular Formula	C₅₃H₃₁F₃N₆O
Molecular Weight	824.87 g/mol
Exact Mass	824.25
IUPAC Name	2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine
SMILES	Fc1ccc(-c2nc(-c3ccc(C(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1
InChI	InChI=1S/C53H31F3N6O/c54-40-22-18-34(19-23-40)51-60-50(33-16-14-32(15-17-33)49(55)56)61-53(62-51)38-11-6-9-36(28-38)35-8-5-10-37(27-35)44-30-45(43-13-3-4-26-57-43)59-52(58-44)39-21-24-46-42(29-39)48-41-12-2-1-7-31(41)20-25-47(48)63-46/h1-30,49H
InChIKey	CETSDMHEQTXYBS-UHFFFAOYSA-N
XLogP	13.85
TPSA	90.48 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	63
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.87
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of CETSDMHEQTXYBS-UHFFFAOYSA-N (CID 154613934) is 2-[4-(difluoromethyl)phenyl]-4-(4-fluorophenyl)-6-[3-[3-(2-naphtho[2,1-b][1]benzofuran-10-yl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]-1,3,5-triazine.

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

The canonical SMILES for CETSDMHEQTXYBS-UHFFFAOYSA-N is Fc1ccc(-c2nc(-c3ccc(C(F)F)cc3)nc(-c3cccc(-c4cccc(-c5cc(-c6ccccn6)nc(-c6ccc7oc8ccc9ccccc9c8c7c6)n5)c4)c3)n2)cc1.

What is the InChIKey of CETSDMHEQTXYBS-UHFFFAOYSA-N?

The InChIKey is CETSDMHEQTXYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31F3N6O/c54-40-22-18-34(19-23-40)51-60-50(33-16-14-32(15-17-33)49(55)56)61-53(62-51)38-11-6-9-36(28-38)35-8-5-10-37(27-35)44-30-45(43-13-3-4-26-57-43)59-52(58-44)39-21-24-46-42(29-39)48-41-12-2-1-7-31(41)20-25-47(48)63-46/h1-30,49H.

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

CETSDMHEQTXYBS-UHFFFAOYSA-N has a molecular weight of 824.87 g/mol, XLogP of 13.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for CETSDMHEQTXYBS-UHFFFAOYSA-N is sourced from PubChem (CID 154613934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 154613934 — identifiers, structure, computed properties (public domain)

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