1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C22H20BrF4N3O3 — CID 146464994

IUPAC1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOC1CC(C2C(=O)N(c3ncc(Br)cc3F)CC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H20BrF4N3O3/c1-33-16-6-13(7-16)19-21(32)30(20-17(24)8-15(23)9-28-20)11-18(31)29(19)10-12-2-4-14(5-3-12)22(25,26)27/h2-5,8-9,13,16,19H,6-7,10-11H2,1H3
InChIKeyFNVBRXPOHVGDBV-UHFFFAOYSA-N
MW530.32 g/mol
LogP4.17
Rot. Bonds5

About 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146464994) has the molecular formula C22H20BrF4N3O3 and a molecular weight of 530.32 g/mol. Its IUPAC name is 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146464994
Molecular FormulaC22H20BrF4N3O3
Molecular Weight530.32 g/mol
Exact Mass529.06
IUPAC Name1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCOC1CC(C2C(=O)N(c3ncc(Br)cc3F)CC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H20BrF4N3O3/c1-33-16-6-13(7-16)19-21(32)30(20-17(24)8-15(23)9-28-20)11-18(31)29(19)10-12-2-4-14(5-3-12)22(25,26)27/h2-5,8-9,13,16,19H,6-7,10-11H2,1H3
InChIKeyFNVBRXPOHVGDBV-UHFFFAOYSA-N
XLogP4.17
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(3-methoxycyclobutyl)piperazine-2,5-dione
CID 167708763
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
(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-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
(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)-4-[(4-chlorophenyl)methyl]-3-cyclobutyl-1-(3-fluoro-5-methoxy-2-pyridinyl)piperazine-2,5-dione
CID 167584539
methyl 4-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[2.1.1]hexane-2-carboxylate
CID 146435177
1-(5-chloro-3-fluoro-2-pyridinyl)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 167671093
(3S)-1-(3-fluoro-5-methyl-2-pyridinyl)-3-(2-methylsulfonylethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 167558282

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146464994) is 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is COC1CC(C2C(=O)N(c3ncc(Br)cc3F)CC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is FNVBRXPOHVGDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF4N3O3/c1-33-16-6-13(7-16)19-21(32)30(20-17(24)8-15(23)9-28-20)11-18(31)29(19)10-12-2-4-14(5-3-12)22(25,26)27/h2-5,8-9,13,16,19H,6-7,10-11H2,1H3.
What are the key properties of 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 530.32 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146464994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).