PTQVJPUSVFSEGC-UHFFFAOYSA-N

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

C₂₄H₃₄F₃NO₃ — CID 91726527

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

IUPACdecyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

SMILESCCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1

InChIInChI=1S/C24H34F3NO3/c1-2-3-4-5-6-7-8-11-18-31-23(30)19-14-16-28(17-15-19)22(29)20-12-9-10-13-21(20)24(25,26)27/h9-10,12-13,19H,2-8,11,14-18H2,1H3

InChIKeyPTQVJPUSVFSEGC-UHFFFAOYSA-N

MW441.53 g/mol

LogP6.24

Rot. Bonds11

About PTQVJPUSVFSEGC-UHFFFAOYSA-N

PTQVJPUSVFSEGC-UHFFFAOYSA-N (PubChem CID 91726527) has the molecular formula C₂₄H₃₄F₃NO₃ and a molecular weight of 441.53 g/mol. Its IUPAC name is decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name	PTQVJPUSVFSEGC-UHFFFAOYSA-N
PubChem CID	91726527
Molecular Formula	C₂₄H₃₄F₃NO₃
Molecular Weight	441.53 g/mol
Exact Mass	441.25
IUPAC Name	decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILES	CCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1
InChI	InChI=1S/C24H34F3NO3/c1-2-3-4-5-6-7-8-11-18-31-23(30)19-14-16-28(17-15-19)22(29)20-12-9-10-13-21(20)24(25,26)27/h9-10,12-13,19H,2-8,11,14-18H2,1H3
InChIKey	PTQVJPUSVFSEGC-UHFFFAOYSA-N
XLogP	6.24
TPSA	46.61 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	11
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of PTQVJPUSVFSEGC-UHFFFAOYSA-N (CID 91726527) is decyl 1-[2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

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

The canonical SMILES for PTQVJPUSVFSEGC-UHFFFAOYSA-N is CCCCCCCCCCOC(=O)C1CCN(C(=O)c2ccccc2C(F)(F)F)CC1.

What is the InChIKey of PTQVJPUSVFSEGC-UHFFFAOYSA-N?

The InChIKey is PTQVJPUSVFSEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3NO3/c1-2-3-4-5-6-7-8-11-18-31-23(30)19-14-16-28(17-15-19)22(29)20-12-9-10-13-21(20)24(25,26)27/h9-10,12-13,19H,2-8,11,14-18H2,1H3.

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

PTQVJPUSVFSEGC-UHFFFAOYSA-N has a molecular weight of 441.53 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for PTQVJPUSVFSEGC-UHFFFAOYSA-N is sourced from PubChem (CID 91726527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 91726527 — identifiers, structure, computed properties (public domain)

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