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

C21H21Cl2N3O3 — CID 167549681

IUPAC(3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCc1cc(CN2C(=O)CN(c3ncc(Cl)cc3C)C(=O)[C@H]2C2COC2)ccc1Cl
InChIInChI=1S/C21H21Cl2N3O3/c1-12-5-14(3-4-17(12)23)8-25-18(27)9-26(20-13(2)6-16(22)7-24-20)21(28)19(25)15-10-29-11-15/h3-7,15,19H,8-11H2,1-2H3/t19-/m1/s1
InChIKeyCFYVDCNHKOUNKO-LJQANCHMSA-N
MW434.32 g/mol
LogP3.40
Rot. Bonds4

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

(3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione (PubChem CID 167549681) has the molecular formula C21H21Cl2N3O3 and a molecular weight of 434.32 g/mol. Its IUPAC name is (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
PubChem CID167549681
Molecular FormulaC21H21Cl2N3O3
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name(3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
SMILESCc1cc(CN2C(=O)CN(c3ncc(Cl)cc3C)C(=O)[C@H]2C2COC2)ccc1Cl
InChIInChI=1S/C21H21Cl2N3O3/c1-12-5-14(3-4-17(12)23)8-25-18(27)9-26(20-13(2)6-16(22)7-24-20)21(28)19(25)15-10-29-11-15/h3-7,15,19H,8-11H2,1-2H3/t19-/m1/s1
InChIKeyCFYVDCNHKOUNKO-LJQANCHMSA-N
XLogP3.40
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(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
(3S)-4-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146493173
(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146492973
(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione
CID 167616249
(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
1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(cyclobutylmethyl)piperazine-2,5-dione
CID 167622663
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465386
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
CID 146465685
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione
CID 167635424
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The IUPAC name of (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione (CID 167549681) is (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The canonical SMILES for (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione is Cc1cc(CN2C(=O)CN(c3ncc(Cl)cc3C)C(=O)[C@H]2C2COC2)ccc1Cl.
What is the InChIKey of (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
The InChIKey is CFYVDCNHKOUNKO-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21Cl2N3O3/c1-12-5-14(3-4-17(12)23)8-25-18(27)9-26(20-13(2)6-16(22)7-24-20)21(28)19(25)15-10-29-11-15/h3-7,15,19H,8-11H2,1-2H3/t19-/m1/s1.
What are the key properties of (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione?
(3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione has a molecular weight of 434.32 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-chloro-3-methylphenyl)methyl]-1-(5-chloro-3-methyl-2-pyridinyl)-3-(oxetan-3-yl)piperazine-2,5-dione is sourced from PubChem (CID 167549681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).