1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C22H20ClF4N3O3 — CID 146465230

IUPAC1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C2CCOCC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C22H20ClF4N3O3/c23-16-9-17(24)20(28-10-16)30-12-18(31)29(19(21(30)32)14-5-7-33-8-6-14)11-13-1-3-15(4-2-13)22(25,26)27/h1-4,9-10,14,19H,5-8,11-12H2
InChIKeyIOUHQMMCJWHZBB-UHFFFAOYSA-N
MW485.87 g/mol
LogP4.06
Rot. Bonds4

About 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146465230) has the molecular formula C22H20ClF4N3O3 and a molecular weight of 485.87 g/mol. Its IUPAC name is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146465230
Molecular FormulaC22H20ClF4N3O3
Molecular Weight485.87 g/mol
Exact Mass485.11
IUPAC Name1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESO=C1C(C2CCOCC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F
InChIInChI=1S/C22H20ClF4N3O3/c23-16-9-17(24)20(28-10-16)30-12-18(31)29(19(21(30)32)14-5-7-33-8-6-14)11-13-1-3-15(4-2-13)22(25,26)27/h1-4,9-10,14,19H,5-8,11-12H2
InChIKeyIOUHQMMCJWHZBB-UHFFFAOYSA-N
XLogP4.06
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.87
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione with MolForge

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Related Compounds

(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
(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
1-(5-bromo-3-fluoro-2-pyridinyl)-3-(3-methoxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 146464994
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-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
(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-[(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)-4-[[4-(1,1-difluoroethyl)phenyl]methyl]-3-(hydroxymethyl)piperazine-2,5-dione
CID 167671093
(3S)-1-(5-chloro-3-methyl-2-pyridinyl)-4-[(4-chlorophenyl)methyl]-3-cyclobutylpiperazine-2,5-dione
CID 167616249
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

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146465230) is 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is O=C1C(C2CCOCC2)N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN1c1ncc(Cl)cc1F.
What is the InChIKey of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is IOUHQMMCJWHZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O3/c23-16-9-17(24)20(28-10-16)30-12-18(31)29(19(21(30)32)14-5-7-33-8-6-14)11-13-1-3-15(4-2-13)22(25,26)27/h1-4,9-10,14,19H,5-8,11-12H2.
What are the key properties of 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 485.87 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-fluoro-2-pyridinyl)-3-(oxan-4-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146465230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).