1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C21H19F4N3O3 — CID 146425877

IUPAC1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1
InChIInChI=1S/C21H19F4N3O3/c1-12-6-16(22)19(26-7-12)28-9-17(29)27(18(20(28)30)14-10-31-11-14)8-13-2-4-15(5-3-13)21(23,24)25/h2-7,14,18H,8-11H2,1H3
InChIKeyUAWCPZCBQSZELS-UHFFFAOYSA-N
MW437.39 g/mol
LogP2.94
Rot. Bonds4

About 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146425877) has the molecular formula C21H19F4N3O3 and a molecular weight of 437.39 g/mol. Its IUPAC name is 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146425877
Molecular FormulaC21H19F4N3O3
Molecular Weight437.39 g/mol
Exact Mass437.14
IUPAC Name1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1
InChIInChI=1S/C21H19F4N3O3/c1-12-6-16(22)19(26-7-12)28-9-17(29)27(18(20(28)30)14-10-31-11-14)8-13-2-4-15(5-3-13)21(23,24)25/h2-7,14,18H,8-11H2,1H3
InChIKeyUAWCPZCBQSZELS-UHFFFAOYSA-N
XLogP2.94
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione with MolForge

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)ethyl]-N-(3-fluoro-2-pyridinyl)propanamide
CID 162666096
N-[2-(4-benzylpiperidin-1-yl)propyl]-N-(3-fluoro-2-pyridinyl)propanamide
CID 166632679
N-methyl-N-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 16250691
N-[2-[4-(4-fluorophenyl)piperidin-1-yl]butyl]-N-pyridin-2-ylpropanamide
CID 172465261
2-{4-[(4-Fluorophenyl)methyl]-2,3-dioxopiperazin-1-YL}-N-(5-methylpyridin-2-YL)butanamide
CID 53005705
2-{4-[(4-Fluorophenyl)methyl]-2,3-dioxopiperazin-1-YL}-N-(pyridin-2-YL)butanamide
CID 53005706
N-[[6-(diethylamino)-3-pyridinyl]methyl]-N-(4-fluorophenyl)oxane-4-carboxamide
CID 24988947
(2S)-1-(4,4-difluorocyclohexanecarbonyl)-N-[5-(trifluoromethyl)pyridin-2-yl]piperidine-2-carboxamide
CID 46872495
(2S)-1-(oxan-4-ylmethyl)-N-[5-(trifluoromethyl)pyridin-2-yl]piperidine-2-carboxamide
CID 46872993
N-[(3R)-1-benzylpyrrolidin-3-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 57960237
N-[(3S)-1-benzylpyrrolidin-3-yl]-1-(5-fluoro-3-methyl-2-pyridinyl)-N-methylpiperidine-4-carboxamide
CID 57960610
N-(4-fluorophenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]oxolane-3-carboxamide
CID 59542661

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146425877) is 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is Cc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1.
What is the InChIKey of 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is UAWCPZCBQSZELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O3/c1-12-6-16(22)19(26-7-12)28-9-17(29)27(18(20(28)30)14-10-31-11-14)8-13-2-4-15(5-3-13)21(23,24)25/h2-7,14,18H,8-11H2,1H3.
What are the key properties of 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 437.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methyl-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146425877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).