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

C19H15Cl2F2N3O3 — CID 146493173

IUPAC(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESO=C1[C@H](C2COC2)N(Cc2ccc(F)c(Cl)c2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C19H15Cl2F2N3O3/c20-12-4-15(23)18(24-5-12)26-7-16(27)25(17(19(26)28)11-8-29-9-11)6-10-1-2-14(22)13(21)3-10/h1-5,11,17H,6-9H2/t17-/m0/s1
InChIKeyQSLXHXHJCCKWHM-KRWDZBQOSA-N
MW442.25 g/mol
LogP3.06
Rot. Bonds4

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

(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146493173) has the molecular formula C19H15Cl2F2N3O3 and a molecular weight of 442.25 g/mol. Its IUPAC name is (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146493173
Molecular FormulaC19H15Cl2F2N3O3
Molecular Weight442.25 g/mol
Exact Mass441.05
IUPAC Name(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESO=C1[C@H](C2COC2)N(Cc2ccc(F)c(Cl)c2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C19H15Cl2F2N3O3/c20-12-4-15(23)18(24-5-12)26-7-16(27)25(17(19(26)28)11-8-29-9-11)6-10-1-2-14(22)13(21)3-10/h1-5,11,17H,6-9H2/t17-/m0/s1
InChIKeyQSLXHXHJCCKWHM-KRWDZBQOSA-N
XLogP3.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146493173) is (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione is O=C1[C@H](C2COC2)N(Cc2ccc(F)c(Cl)c2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is QSLXHXHJCCKWHM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15Cl2F2N3O3/c20-12-4-15(23)18(24-5-12)26-7-16(27)25(17(19(26)28)11-8-29-9-11)6-10-1-2-14(22)13(21)3-10/h1-5,11,17H,6-9H2/t17-/m0/s1.
What are the key properties of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 442.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146493173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).