(3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

C20H25ClFN3O4 — CID 167201551

IUPAC(3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H](C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H25ClFN3O4/c1-28-15-6-16(22)19(23-7-15)25-9-17(26)24(8-12-2-4-14(21)5-3-12)18(20(25)27)13-10-29-11-13/h2-5,13,15-16,18-19,23H,6-11H2,1H3/t15?,16?,18-,19?/m0/s1
InChIKeyNJEBOLBCAGQHEA-VCCMTOOWSA-N
MW425.89 g/mol
LogP1.20
Rot. Bonds5

About (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

(3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 167201551) has the molecular formula C20H25ClFN3O4 and a molecular weight of 425.89 g/mol. Its IUPAC name is (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID167201551
Molecular FormulaC20H25ClFN3O4
Molecular Weight425.89 g/mol
Exact Mass425.15
IUPAC Name(3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H](C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H25ClFN3O4/c1-28-15-6-16(22)19(23-7-15)25-9-17(26)24(8-12-2-4-14(21)5-3-12)18(20(25)27)13-10-29-11-13/h2-5,13,15-16,18-19,23H,6-11H2,1H3/t15?,16?,18-,19?/m0/s1
InChIKeyNJEBOLBCAGQHEA-VCCMTOOWSA-N
XLogP1.20
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 167201551) is (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is COC1CNC(N2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H](C3COC3)C2=O)C(F)C1.
What is the InChIKey of (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is NJEBOLBCAGQHEA-VCCMTOOWSA-N. The full InChI is InChI=1S/C20H25ClFN3O4/c1-28-15-6-16(22)19(23-7-15)25-9-17(26)24(8-12-2-4-14(21)5-3-12)18(20(25)27)13-10-29-11-13/h2-5,13,15-16,18-19,23H,6-11H2,1H3/t15?,16?,18-,19?/m0/s1.
What are the key properties of (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 425.89 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chlorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 167201551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).