(3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione

C21H21ClFN3O3 — CID 167584539

IUPAC(3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H](C3CCC3)C2=O)c(F)c1
InChIInChI=1S/C21H21ClFN3O3/c1-29-16-9-17(23)20(24-10-16)26-12-18(27)25(11-13-5-7-15(22)8-6-13)19(21(26)28)14-3-2-4-14/h5-10,14,19H,2-4,11-12H2,1H3/t19-/m0/s1
InChIKeyHPQKNISWJPWSQK-IBGZPJMESA-N
MW417.87 g/mol
LogP3.43
Rot. Bonds5

About (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione

(3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione (PubChem CID 167584539) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione
PubChem CID167584539
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name(3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione
SMILESCOc1cnc(N2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H](C3CCC3)C2=O)c(F)c1
InChIInChI=1S/C21H21ClFN3O3/c1-29-16-9-17(23)20(24-10-16)26-12-18(27)25(11-13-5-7-15(22)8-6-13)19(21(26)28)14-3-2-4-14/h5-10,14,19H,2-4,11-12H2,1H3/t19-/m0/s1
InChIKeyHPQKNISWJPWSQK-IBGZPJMESA-N
XLogP3.43
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione with MolForge

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Related Compounds

(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione
CID 167616249
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione
CID 167635424
(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146492973
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465230
(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
CID 146465685
(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
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 146465125
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146465386
1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146464994

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione?
The IUPAC name of (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione (CID 167584539) is (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione is COc1cnc(N2CC(=O)N(Cc3ccc(Cl)cc3)[C@@H](C3CCC3)C2=O)c(F)c1.
What is the InChIKey of (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione?
The InChIKey is HPQKNISWJPWSQK-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-29-16-9-17(23)20(24-10-16)26-12-18(27)25(11-13-5-7-15(22)8-6-13)19(21(26)28)14-3-2-4-14/h5-10,14,19H,2-4,11-12H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione?
(3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione has a molecular weight of 417.87 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione is sourced from PubChem (CID 167584539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).