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

C21H19F4N3O4 — CID 146435277

IUPAC(3R)-1-(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@H](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/t18-/m1/s1
InChIKeyVZMZFNABHPWNLB-GOSISDBHSA-N
MW453.39 g/mol
LogP2.64
Rot. Bonds5

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

(3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146435277) has the molecular formula C21H19F4N3O4 and a molecular weight of 453.39 g/mol. Its IUPAC name is (3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146435277
Molecular FormulaC21H19F4N3O4
Molecular Weight453.39 g/mol
Exact Mass453.13
IUPAC Name(3R)-1-(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@H](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/t18-/m1/s1
InChIKeyVZMZFNABHPWNLB-GOSISDBHSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of (3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146435277) is (3R)-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 (3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for (3R)-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@H](C3COC3)C2=O)c(F)c1.
What is the InChIKey of (3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is VZMZFNABHPWNLB-GOSISDBHSA-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/t18-/m1/s1.
What are the key properties of (3R)-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
(3R)-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 (3R)-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 146435277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).