LMHPDBMPGHEUPJ-UHFFFAOYSA-N

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

C₂₂H₂₁F₃N₂O₃ — CID 56666852

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

IUPAC4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile

SMILESCOc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1

InChIInChI=1S/C22H21F3N2O3/c1-21(2)13-27(12-14-5-4-6-16(9-14)29-3)20(28)19(21)30-17-8-7-15(11-26)18(10-17)22(23,24)25/h4-10,19H,12-13H2,1-3H3

InChIKeyLMHPDBMPGHEUPJ-UHFFFAOYSA-N

MW418.42 g/mol

LogP4.40

Rot. Bonds5

About LMHPDBMPGHEUPJ-UHFFFAOYSA-N

LMHPDBMPGHEUPJ-UHFFFAOYSA-N (PubChem CID 56666852) has the molecular formula C₂₂H₂₁F₃N₂O₃ and a molecular weight of 418.42 g/mol. Its IUPAC name is 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name	LMHPDBMPGHEUPJ-UHFFFAOYSA-N
PubChem CID	56666852
Molecular Formula	C₂₂H₂₁F₃N₂O₃
Molecular Weight	418.42 g/mol
Exact Mass	418.15
IUPAC Name	4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile
SMILES	COc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1
InChI	InChI=1S/C22H21F3N2O3/c1-21(2)13-27(12-14-5-4-6-16(9-14)29-3)20(28)19(21)30-17-8-7-15(11-26)18(10-17)22(23,24)25/h4-10,19H,12-13H2,1-3H3
InChIKey	LMHPDBMPGHEUPJ-UHFFFAOYSA-N
XLogP	4.40
TPSA	62.56 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of LMHPDBMPGHEUPJ-UHFFFAOYSA-N (CID 56666852) is 4-[1-[(3-methoxyphenyl)methyl]-4,4-dimethyl-2-oxopyrrolidin-3-yl]oxy-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for LMHPDBMPGHEUPJ-UHFFFAOYSA-N is COc1cccc(CN2CC(C)(C)C(Oc3ccc(C#N)c(C(F)(F)F)c3)C2=O)c1.

What is the InChIKey of LMHPDBMPGHEUPJ-UHFFFAOYSA-N?

The InChIKey is LMHPDBMPGHEUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-21(2)13-27(12-14-5-4-6-16(9-14)29-3)20(28)19(21)30-17-8-7-15(11-26)18(10-17)22(23,24)25/h4-10,19H,12-13H2,1-3H3.

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

LMHPDBMPGHEUPJ-UHFFFAOYSA-N has a molecular weight of 418.42 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for LMHPDBMPGHEUPJ-UHFFFAOYSA-N is sourced from PubChem (CID 56666852), 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 56666852 — identifiers, structure, computed properties (public domain)

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