1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione

C21H20ClF2N3O2 — CID 167635424

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione
SMILESCC1CC(C2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H20ClF2N3O2/c1-12-6-14(7-12)19-21(29)27(20-17(24)8-15(22)9-25-20)11-18(28)26(19)10-13-2-4-16(23)5-3-13/h2-5,8-9,12,14,19H,6-7,10-11H2,1H3
InChIKeyOKGSNIGOOJRMCV-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.80
Rot. Bonds4

About 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione

1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione (PubChem CID 167635424) has the molecular formula C21H20ClF2N3O2 and a molecular weight of 419.86 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione
PubChem CID167635424
Molecular FormulaC21H20ClF2N3O2
Molecular Weight419.86 g/mol
Exact Mass419.12
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione
SMILESCC1CC(C2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(F)cc2)C1
InChIInChI=1S/C21H20ClF2N3O2/c1-12-6-14(7-12)19-21(29)27(20-17(24)8-15(22)9-25-20)11-18(28)26(19)10-13-2-4-16(23)5-3-13/h2-5,8-9,12,14,19H,6-7,10-11H2,1H3
InChIKeyOKGSNIGOOJRMCV-UHFFFAOYSA-N
XLogP3.80
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3S)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-hydroxycyclobutyl)piperazine-2,5-dione
CID 146465685
(3R)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-methylphenyl)methyl]-3-(oxetan-3-yl)piperazine-2,5-dione
CID 146492973
(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
(3S)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione
CID 167584539
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146465230
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-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
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
CID 167708763

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione (CID 167635424) is 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione is CC1CC(C2C(=O)N(c3ncc(Cl)cc3F)CC(=O)N2Cc2ccc(F)cc2)C1.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione?
The InChIKey is OKGSNIGOOJRMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O2/c1-12-6-14(7-12)19-21(29)27(20-17(24)8-15(22)9-25-20)11-18(28)26(19)10-13-2-4-16(23)5-3-13/h2-5,8-9,12,14,19H,6-7,10-11H2,1H3.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione has a molecular weight of 419.86 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-4-[(4-fluorophenyl)methyl]-3-(3-methylcyclobutyl)piperazine-2,5-dione is sourced from PubChem (CID 167635424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).