QPWAAJSEXVELAV-UHFFFAOYSA-N

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

C₂₄H₃₅F₃N₂O₉S — CID 87554936

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

IUPACethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate

SMILESCCOC(=O)N1CCC(OS(C)(=O)=O)CC1.CCOC(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1

InChIInChI=1S/C15H18F3NO4.C9H17NO5S/c1-2-21-14(20)19-9-7-12(8-10-19)22-11-3-5-13(6-4-11)23-15(16,17)18;1-3-14-9(11)10-6-4-8(5-7-10)15-16(2,12)13/h3-6,12H,2,7-10H2,1H3;8H,3-7H2,1-2H3

InChIKeyQPWAAJSEXVELAV-UHFFFAOYSA-N

MW584.61 g/mol

LogP4.17

Rot. Bonds7

About QPWAAJSEXVELAV-UHFFFAOYSA-N

QPWAAJSEXVELAV-UHFFFAOYSA-N (PubChem CID 87554936) has the molecular formula C₂₄H₃₅F₃N₂O₉S and a molecular weight of 584.61 g/mol. Its IUPAC name is ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name	QPWAAJSEXVELAV-UHFFFAOYSA-N
PubChem CID	87554936
Molecular Formula	C₂₄H₃₅F₃N₂O₉S
Molecular Weight	584.61 g/mol
Exact Mass	584.20
IUPAC Name	ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate
SMILES	CCOC(=O)N1CCC(OS(C)(=O)=O)CC1.CCOC(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChI	InChI=1S/C15H18F3NO4.C9H17NO5S/c1-2-21-14(20)19-9-7-12(8-10-19)22-11-3-5-13(6-4-11)23-15(16,17)18;1-3-14-9(11)10-6-4-8(5-7-10)15-16(2,12)13/h3-6,12H,2,7-10H2,1H3;8H,3-7H2,1-2H3
InChIKey	QPWAAJSEXVELAV-UHFFFAOYSA-N
XLogP	4.17
TPSA	120.91 Å²
H-Bond Donors
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of QPWAAJSEXVELAV-UHFFFAOYSA-N (CID 87554936) is ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate.

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

The canonical SMILES for QPWAAJSEXVELAV-UHFFFAOYSA-N is CCOC(=O)N1CCC(OS(C)(=O)=O)CC1.CCOC(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.

What is the InChIKey of QPWAAJSEXVELAV-UHFFFAOYSA-N?

The InChIKey is QPWAAJSEXVELAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4.C9H17NO5S/c1-2-21-14(20)19-9-7-12(8-10-19)22-11-3-5-13(6-4-11)23-15(16,17)18;1-3-14-9(11)10-6-4-8(5-7-10)15-16(2,12)13/h3-6,12H,2,7-10H2,1H3;8H,3-7H2,1-2H3.

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

QPWAAJSEXVELAV-UHFFFAOYSA-N has a molecular weight of 584.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for QPWAAJSEXVELAV-UHFFFAOYSA-N is sourced from PubChem (CID 87554936), 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 87554936 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.