QTMMHKANWXBXBH-UHFFFAOYSA-N

C₂₁H₂₇F₃N₄O₄ — CID 138671169

About QTMMHKANWXBXBH-UHFFFAOYSA-N

QTMMHKANWXBXBH-UHFFFAOYSA-N (PubChem CID 138671169) has the molecular formula C₂₁H₂₇F₃N₄O₄ and a molecular weight of 456.47 g/mol. Its IUPAC name is 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide.

Molecular Properties

• Compound Name: QTMMHKANWXBXBH-UHFFFAOYSA-N
• PubChem CID: 138671169
• Molecular Formula: C₂₁H₂₇F₃N₄O₄
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.20
• IUPAC Name: 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide
• SMILES: Cc1cc(OCC(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)no1
• InChI: InChI=1S/C21H27F3N4O4/c1-15-12-20(27-32-15)30-13-18(29)25-8-2-3-9-28-10-6-16-4-5-19(26-17(16)7-11-28)31-14-21(22,23)24/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,25,29)
• InChIKey: QTMMHKANWXBXBH-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of QTMMHKANWXBXBH-UHFFFAOYSA-N (CID 138671169) is 2-[(5-methyl-1,2-oxazol-3-yl)oxy]-N-[4-[2-(2,2,2-trifluoroethoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-7-yl]butyl]acetamide.

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

The canonical SMILES for QTMMHKANWXBXBH-UHFFFAOYSA-N is Cc1cc(OCC(=O)NCCCCN2CCc3ccc(OCC(F)(F)F)nc3CC2)no1.

What is the InChIKey of QTMMHKANWXBXBH-UHFFFAOYSA-N?

The InChIKey is QTMMHKANWXBXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O4/c1-15-12-20(27-32-15)30-13-18(29)25-8-2-3-9-28-10-6-16-4-5-19(26-17(16)7-11-28)31-14-21(22,23)24/h4-5,12H,2-3,6-11,13-14H2,1H3,(H,25,29).

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

QTMMHKANWXBXBH-UHFFFAOYSA-N has a molecular weight of 456.47 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for QTMMHKANWXBXBH-UHFFFAOYSA-N is sourced from PubChem (CID 138671169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138671169 — identifiers, structure, computed properties (public domain)

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