1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C23H20ClF4N3O3 — CID 146425957

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C23CC(CO)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C23H20ClF4N3O3/c24-15-5-16(25)19(29-6-15)31-8-17(33)30(7-13-1-3-14(4-2-13)23(26,27)28)18(20(31)34)22-9-21(10-22,11-22)12-32/h1-6,18,32H,7-12H2
InChIKeyQEJYYDCWZWESNT-UHFFFAOYSA-N
MW497.88 g/mol
LogP3.80
Rot. Bonds5

About 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146425957) has the molecular formula C23H20ClF4N3O3 and a molecular weight of 497.88 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146425957
Molecular FormulaC23H20ClF4N3O3
Molecular Weight497.88 g/mol
Exact Mass497.11
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C23CC(CO)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C23H20ClF4N3O3/c24-15-5-16(25)19(29-6-15)31-8-17(33)30(7-13-1-3-14(4-2-13)23(26,27)28)18(20(31)34)22-9-21(10-22,11-22)12-32/h1-6,18,32H,7-12H2
InChIKeyQEJYYDCWZWESNT-UHFFFAOYSA-N
XLogP3.80
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.88
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146425957) is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is O=C1C(C23CC(CO)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is QEJYYDCWZWESNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N3O3/c24-15-5-16(25)19(29-6-15)31-8-17(33)30(7-13-1-3-14(4-2-13)23(26,27)28)18(20(31)34)22-9-21(10-22,11-22)12-32/h1-6,18,32H,7-12H2.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 497.88 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146425957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).