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

C20H24ClF2N3O4 — CID 167201767

IUPAC(3S)-4-[(4-chloro-3-fluorophenyl)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/C20H24ClF2N3O4/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/h2-4,12-13,16,18-19,24H,5-10H2,1H3/t13?,16?,18-,19?/m0/s1
InChIKeyBDQJKJLWYSWANK-RLOIONIXSA-N
MW443.88 g/mol
LogP1.34
Rot. Bonds5

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

(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 167201767) has the molecular formula C20H24ClF2N3O4 and a molecular weight of 443.88 g/mol. Its IUPAC name is (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID167201767
Molecular FormulaC20H24ClF2N3O4
Molecular Weight443.88 g/mol
Exact Mass443.14
IUPAC Name(3S)-4-[(4-chloro-3-fluorophenyl)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/C20H24ClF2N3O4/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/h2-4,12-13,16,18-19,24H,5-10H2,1H3/t13?,16?,18-,19?/m0/s1
InChIKeyBDQJKJLWYSWANK-RLOIONIXSA-N
XLogP1.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.88
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 167201767) is (3S)-4-[(4-chloro-3-fluorophenyl)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-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chloro-3-fluorophenyl)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 (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is BDQJKJLWYSWANK-RLOIONIXSA-N. The full InChI is InChI=1S/C20H24ClF2N3O4/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/h2-4,12-13,16,18-19,24H,5-10H2,1H3/t13?,16?,18-,19?/m0/s1.
What are the key properties of (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 443.88 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chloro-3-fluorophenyl)methyl]-1-(3-fluoro-5-methoxypiperidin-2-yl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 167201767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).