(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

C20H30ClF2N3O4 — CID 153473214

IUPAC(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(CC3CCC(Cl)C(F)C3)[C@H](C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H30ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-14(21)15(22)4-11/h11-16,18-19,24H,2-10H2,1H3/t11?,13?,14?,15?,16?,18-,19?/m1/s1
InChIKeyGMVYVBGSYPELED-QBKNSBAZSA-N
MW449.93 g/mol
LogP1.09
Rot. Bonds5

About (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione

(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 153473214) has the molecular formula C20H30ClF2N3O4 and a molecular weight of 449.93 g/mol. Its IUPAC name is (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID153473214
Molecular FormulaC20H30ClF2N3O4
Molecular Weight449.93 g/mol
Exact Mass449.19
IUPAC Name(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOC1CNC(N2CC(=O)N(CC3CCC(Cl)C(F)C3)[C@H](C3COC3)C2=O)C(F)C1
InChIInChI=1S/C20H30ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-14(21)15(22)4-11/h11-16,18-19,24H,2-10H2,1H3/t11?,13?,14?,15?,16?,18-,19?/m1/s1
InChIKeyGMVYVBGSYPELED-QBKNSBAZSA-N
XLogP1.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 153473214) is (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is COC1CNC(N2CC(=O)N(CC3CCC(Cl)C(F)C3)[C@H](C3COC3)C2=O)C(F)C1.
What is the InChIKey of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is GMVYVBGSYPELED-QBKNSBAZSA-N. The full InChI is InChI=1S/C20H30ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-14(21)15(22)4-11/h11-16,18-19,24H,2-10H2,1H3/t11?,13?,14?,15?,16?,18-,19?/m1/s1.
What are the key properties of (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 449.93 g/mol, XLogP of 1.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-chloro-3-fluorocyclohexyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 153473214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).