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

C20H18ClF2N3O4 — CID 146465225

IUPAC(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@@H](C3COC3)C2=O)c(F)c1
InChIInChI=1S/C20H18ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-15(22)14(21)4-11/h2-6,12,18H,7-10H2,1H3/t18-/m0/s1
InChIKeyPRMHXMCKFPMKEC-SFHVURJKSA-N
MW437.83 g/mol
LogP2.41
Rot. Bonds5

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

(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146465225) has the molecular formula C20H18ClF2N3O4 and a molecular weight of 437.83 g/mol. Its IUPAC name is (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146465225
Molecular FormulaC20H18ClF2N3O4
Molecular Weight437.83 g/mol
Exact Mass437.10
IUPAC Name(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@@H](C3COC3)C2=O)c(F)c1
InChIInChI=1S/C20H18ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-15(22)14(21)4-11/h2-6,12,18H,7-10H2,1H3/t18-/m0/s1
InChIKeyPRMHXMCKFPMKEC-SFHVURJKSA-N
XLogP2.41
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.83
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146465225) is (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione is COc1cnc(N2CC(=O)N(Cc3ccc(F)c(Cl)c3)[C@@H](C3COC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is PRMHXMCKFPMKEC-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18ClF2N3O4/c1-29-13-5-16(23)19(24-6-13)26-8-17(27)25(18(20(26)28)12-9-30-10-12)7-11-2-3-15(22)14(21)4-11/h2-6,12,18H,7-10H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 437.83 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-5-methoxy-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146465225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).