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

C25H22ClF4N3O4 — CID 146435177

IUPACmethyl 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
SMILESCOC(=O)C1CC2(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)CC1C2
InChIInChI=1S/C25H22ClF4N3O4/c1-37-23(36)17-9-24(7-14(17)8-24)20-22(35)33(21-18(27)6-16(26)10-31-21)12-19(34)32(20)11-13-2-4-15(5-3-13)25(28,29)30/h2-6,10,14,17,20H,7-9,11-12H2,1H3
InChIKeyFHXHYZSZWQATEF-UHFFFAOYSA-N
MW539.91 g/mol
LogP4.23
Rot. Bonds5

About 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

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 (PubChem CID 146435177) has the molecular formula C25H22ClF4N3O4 and a molecular weight of 539.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID146435177
Molecular FormulaC25H22ClF4N3O4
Molecular Weight539.91 g/mol
Exact Mass539.12
IUPAC Namemethyl 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
SMILESCOC(=O)C1CC2(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)CC1C2
InChIInChI=1S/C25H22ClF4N3O4/c1-37-23(36)17-9-24(7-14(17)8-24)20-22(35)33(21-18(27)6-16(26)10-31-21)12-19(34)32(20)11-13-2-4-15(5-3-13)25(28,29)30/h2-6,10,14,17,20H,7-9,11-12H2,1H3
InChIKeyFHXHYZSZWQATEF-UHFFFAOYSA-N
XLogP4.23
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.91
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1CC2(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)CC1C2.
What is the InChIKey of 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?
The InChIKey is FHXHYZSZWQATEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF4N3O4/c1-37-23(36)17-9-24(7-14(17)8-24)20-22(35)33(21-18(27)6-16(26)10-31-21)12-19(34)32(20)11-13-2-4-15(5-3-13)25(28,29)30/h2-6,10,14,17,20H,7-9,11-12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 539.91 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146435177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).