MRUFTKIEMBIYEU-UHFFFAOYSA-N

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

C₂₈H₃₇F₃N₆O — CID 66903895

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

IUPAC[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

SMILESO=C(c1ccccc1C(F)(F)F)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1

InChIInChI=1S/C28H37F3N6O/c29-28(30,31)24-12-4-3-11-23(24)26(38)37-18-8-10-22(20-37)36-17-7-9-21(19-36)33-27-32-14-13-25(34-27)35-15-5-1-2-6-16-35/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,32,33,34)

InChIKeyMRUFTKIEMBIYEU-UHFFFAOYSA-N

MW530.64 g/mol

LogP5.06

Rot. Bonds5

About MRUFTKIEMBIYEU-UHFFFAOYSA-N

MRUFTKIEMBIYEU-UHFFFAOYSA-N (PubChem CID 66903895) has the molecular formula C₂₈H₃₇F₃N₆O and a molecular weight of 530.64 g/mol. Its IUPAC name is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name	MRUFTKIEMBIYEU-UHFFFAOYSA-N
PubChem CID	66903895
Molecular Formula	C₂₈H₃₇F₃N₆O
Molecular Weight	530.64 g/mol
Exact Mass	530.30
IUPAC Name	[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILES	O=C(c1ccccc1C(F)(F)F)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1
InChI	InChI=1S/C28H37F3N6O/c29-28(30,31)24-12-4-3-11-23(24)26(38)37-18-8-10-22(20-37)36-17-7-9-21(19-36)33-27-32-14-13-25(34-27)35-15-5-1-2-6-16-35/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,32,33,34)
InChIKey	MRUFTKIEMBIYEU-UHFFFAOYSA-N
XLogP	5.06
TPSA	64.60 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.64
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of MRUFTKIEMBIYEU-UHFFFAOYSA-N (CID 66903895) is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for MRUFTKIEMBIYEU-UHFFFAOYSA-N is O=C(c1ccccc1C(F)(F)F)N1CCCC(N2CCCC(Nc3nccc(N4CCCCCC4)n3)C2)C1.

What is the InChIKey of MRUFTKIEMBIYEU-UHFFFAOYSA-N?

The InChIKey is MRUFTKIEMBIYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O/c29-28(30,31)24-12-4-3-11-23(24)26(38)37-18-8-10-22(20-37)36-17-7-9-21(19-36)33-27-32-14-13-25(34-27)35-15-5-1-2-6-16-35/h3-4,11-14,21-22H,1-2,5-10,15-20H2,(H,32,33,34).

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

MRUFTKIEMBIYEU-UHFFFAOYSA-N has a molecular weight of 530.64 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for MRUFTKIEMBIYEU-UHFFFAOYSA-N is sourced from PubChem (CID 66903895), 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 66903895 — identifiers, structure, computed properties (public domain)

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