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

C21H21ClFN3O3 — CID 146465256

IUPAC(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@H]2C2CC(O)C2)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-12-2-4-13(5-3-12)10-25-18(28)11-26(20-17(23)8-15(22)9-24-20)21(29)19(25)14-6-16(27)7-14/h2-5,8-9,14,16,19,27H,6-7,10-11H2,1H3/t14?,16?,19-/m1/s1
InChIKeyRVKDBFUQAFLGDI-GSQSYGFSSA-N
MW417.87 g/mol
LogP2.70
Rot. Bonds4

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

(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (PubChem CID 146465256) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
PubChem CID146465256
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
SMILESCc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@H]2C2CC(O)C2)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-12-2-4-13(5-3-12)10-25-18(28)11-26(20-17(23)8-15(22)9-24-20)21(29)19(25)14-6-16(27)7-14/h2-5,8-9,14,16,19,27H,6-7,10-11H2,1H3/t14?,16?,19-/m1/s1
InChIKeyRVKDBFUQAFLGDI-GSQSYGFSSA-N
XLogP2.70
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-[5-chloro-2-[[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethyl]amino]-3-pyridinyl]propanoic acid
CID 69655310
8-(5-Chloro-3-fluoropyridin-2-yl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxylic acid
CID 146425280
Ethyl 8-(5-chloro-3-fluoropyridin-2-yl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
CID 146425488
8-(5-Chloro-3-fluoropyridin-2-yl)-2-hydroxy-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 146425522
8-(5-Chloro-3-fluoropyridin-2-yl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carbonyl chloride
CID 146425621
8-(5-Chloro-3-fluoropyridin-2-yl)-5-[[4-(difluoromethyl)phenyl]methyl]-6,9-dioxo-5,8-diazaspiro[3.5]nonane-2-carboxamide
CID 146425663
1-(5-Chloro-3-fluoropyridin-2-yl)-3-(oxetan-3-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146425743
Methyl 3-[4-(5-chloro-3-fluoropyridin-2-yl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
CID 146425802
3-[4-(5-Chloro-3-fluoropyridin-2-yl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 146425888
1-(5-Chloro-3-fluoropyridin-2-yl)-3-(3-hydroxy-1-bicyclo[1.1.1]pentanyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146425945
8-(5-Chloro-3-fluoropyridin-2-yl)-2-fluoro-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 146425954
1-(5-Chloro-3-fluoropyridin-2-yl)-3-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146425957

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione (CID 146465256) is (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is Cc1ccc(CN2C(=O)CN(c3ncc(Cl)cc3F)C(=O)[C@H]2C2CC(O)C2)cc1.
What is the InChIKey of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is RVKDBFUQAFLGDI-GSQSYGFSSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-12-2-4-13(5-3-12)10-25-18(28)11-26(20-17(23)8-15(22)9-24-20)21(29)19(25)14-6-16(27)7-14/h2-5,8-9,14,16,19,27H,6-7,10-11H2,1H3/t14?,16?,19-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione?
(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 417.87 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 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)-3-(3-hydroxycyclobutyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 146465256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).