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

C21H19F4N3O4 — CID 146425876

IUPAC1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1
InChIInChI=1S/C21H19F4N3O4/c1-31-15-6-16(22)19(26-7-15)28-9-17(29)27(18(20(28)30)13-10-32-11-13)8-12-2-4-14(5-3-12)21(23,24)25/h2-7,13,18H,8-11H2,1H3
InChIKeyVZMZFNABHPWNLB-UHFFFAOYSA-N
MW453.39 g/mol
LogP2.64
Rot. Bonds5

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

1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146425876) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146425876
Molecular FormulaC21H19F4N3O4
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3COC3)C2=O)c(F)c1
InChIInChI=1S/C21H19F4N3O4/c1-31-15-6-16(22)19(26-7-15)28-9-17(29)27(18(20(28)30)13-10-32-11-13)8-12-2-4-14(5-3-12)21(23,24)25/h2-7,13,18H,8-11H2,1H3
InChIKeyVZMZFNABHPWNLB-UHFFFAOYSA-N
XLogP2.64
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-methoxy-N-(2-methoxy-1-(4-(trifluoromethyl)phenyl)ethyl)-2-oxo-2,3-dihydropyrido[2,3-b]pyrazine-4(1H)-carboxamide
CID 117949294
N-[1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-3-fluoropyridin-2-yl]azetidin-3-yl]phenyl]propan-2-yl]acetamide
CID 89668992
N-[(1S)-1-[4-[1-[5-[(2,2-difluorocyclopropyl)methoxy]-3-fluoropyridin-2-yl]azetidin-3-yl]phenyl]ethyl]acetamide
CID 89669012
US10738015, Example SC-29
CID 137407687
US10738015, Example SC-23
CID 137407730
1-[4-(5-Methoxy-2-pyridinyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 171345840
(2R)-4-(3-methoxypyridin-2-yl)-2-methyl-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10200642
2-[5-[[4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 20486100
4-Methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyridin-2-yl]piperazin-2-one
CID 51348068
4-Propylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyridin-2-yl]piperazin-2-one
CID 58456717
1-[5-[1-[[4-(Fluoromethyl)phenyl]methyl]azetidin-3-yl]oxy-2-pyridinyl]-4-methylsulfonylpiperazin-2-one
CID 89888369
2-[(5S)-3-(5-methoxypyridin-2-yl)-2-oxo-5-propan-2-ylimidazolidin-1-yl]-N-[4-(trifluoromethyl)pyridin-2-yl]acetamide
CID 90321997

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146425876) is 1-(3-fluoro-5-methoxy-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-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is COc1cnc(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-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is VZMZFNABHPWNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O4/c1-31-15-6-16(22)19(26-7-15)28-9-17(29)27(18(20(28)30)13-10-32-11-13)8-12-2-4-14(5-3-12)21(23,24)25/h2-7,13,18H,8-11H2,1H3.
What are the key properties of 1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 453.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146425876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).