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

C22H18ClF4N3O3 — CID 146425945

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C23CC(O)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C22H18ClF4N3O3/c23-14-5-15(24)18(28-6-14)30-8-16(31)29(7-12-1-3-13(4-2-12)22(25,26)27)17(19(30)32)20-9-21(33,10-20)11-20/h1-6,17,33H,7-11H2
InChIKeyGAULVPLKWQLURK-UHFFFAOYSA-N
MW483.85 g/mol
LogP3.55
Rot. Bonds4

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

1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146425945) has the molecular formula C22H18ClF4N3O3 and a molecular weight of 483.85 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-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-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146425945
Molecular FormulaC22H18ClF4N3O3
Molecular Weight483.85 g/mol
Exact Mass483.10
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C23CC(O)(C2)C3)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C22H18ClF4N3O3/c23-14-5-15(24)18(28-6-14)30-8-16(31)29(7-12-1-3-13(4-2-12)22(25,26)27)17(19(30)32)20-9-21(33,10-20)11-20/h1-6,17,33H,7-11H2
InChIKeyGAULVPLKWQLURK-UHFFFAOYSA-N
XLogP3.55
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.85
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-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-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146425945) is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-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-hydroxy-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-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is O=C1C(C23CC(O)(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-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is GAULVPLKWQLURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF4N3O3/c23-14-5-15(24)18(28-6-14)30-8-16(31)29(7-12-1-3-13(4-2-12)22(25,26)27)17(19(30)32)20-9-21(33,10-20)11-20/h1-6,17,33H,7-11H2.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 483.85 g/mol, XLogP of 3.55, 4 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-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146425945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).