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

C20H19ClFN3O3 — CID 146492973

IUPAC(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@H]2C2COC2)cc1
InChIInChI=1S/C20H19ClFN3O3/c1-12-2-4-13(5-3-12)8-24-17(26)9-25(19-16(22)6-15(21)7-23-19)20(27)18(24)14-10-28-11-14/h2-7,14,18H,8-11H2,1H3/t18-/m1/s1
InChIKeyDBTVUFAFIRCZTB-GOSISDBHSA-N
MW403.84 g/mol
LogP2.57
Rot. Bonds4

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

(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 146492973) has the molecular formula C20H19ClFN3O3 and a molecular weight of 403.84 g/mol. Its IUPAC name is (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID146492973
Molecular FormulaC20H19ClFN3O3
Molecular Weight403.84 g/mol
Exact Mass403.11
IUPAC Name(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@H]2C2COC2)cc1
InChIInChI=1S/C20H19ClFN3O3/c1-12-2-4-13(5-3-12)8-24-17(26)9-25(19-16(22)6-15(21)7-23-19)20(27)18(24)14-10-28-11-14/h2-7,14,18H,8-11H2,1H3/t18-/m1/s1
InChIKeyDBTVUFAFIRCZTB-GOSISDBHSA-N
XLogP2.57
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.84
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione with MolForge

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Launch Full Analysis

Related Compounds

(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146493173
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 167667540
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1-fluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 167664383
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-methyl-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 167201777
(3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 167549681
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465386
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione
CID 167635424
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
CID 146465685
(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 167647489
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465230
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 146465125
(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione
CID 167616249

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione (CID 146492973) is (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is Cc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@H]2C2COC2)cc1.
What is the InChIKey of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is DBTVUFAFIRCZTB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19ClFN3O3/c1-12-2-4-13(5-3-12)8-24-17(26)9-25(19-16(22)6-15(21)7-23-19)20(27)18(24)14-10-28-11-14/h2-7,14,18H,8-11H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione?
(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 403.84 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 146492973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).