methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

C24H20ClF4N3O4 — CID 146425802

IUPACmethyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C24H20ClF4N3O4/c1-36-21(35)23-10-22(11-23,12-23)18-20(34)32(19-16(26)6-15(25)7-30-19)9-17(33)31(18)8-13-2-4-14(5-3-13)24(27,28)29/h2-7,18H,8-12H2,1H3
InChIKeyAMOBEDDZFJNPON-UHFFFAOYSA-N
MW525.89 g/mol
LogP3.98
Rot. Bonds5

About methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 146425802) has the molecular formula C24H20ClF4N3O4 and a molecular weight of 525.89 g/mol. Its IUPAC name is methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
PubChem CID146425802
Molecular FormulaC24H20ClF4N3O4
Molecular Weight525.89 g/mol
Exact Mass525.11
IUPAC Namemethyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate
SMILESCOC(=O)C12CC(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C24H20ClF4N3O4/c1-36-21(35)23-10-22(11-23,12-23)18-20(34)32(19-16(26)6-15(25)7-30-19)9-17(33)31(18)8-13-2-4-14(5-3-13)24(27,28)29/h2-7,18H,8-12H2,1H3
InChIKeyAMOBEDDZFJNPON-UHFFFAOYSA-N
XLogP3.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.89
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 146425802) is methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(C3C(=O)N(c4ncc(Cl)cc4F)CC(=O)N3Cc3ccc(C(F)(F)F)cc3)(C1)C2.
What is the InChIKey of methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is AMOBEDDZFJNPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF4N3O4/c1-36-21(35)23-10-22(11-23,12-23)18-20(34)32(19-16(26)6-15(25)7-30-19)9-17(33)31(18)8-13-2-4-14(5-3-13)24(27,28)29/h2-7,18H,8-12H2,1H3.
What are the key properties of methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 525.89 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(5-chloro-3-fluoro-2-pyridinyl)-3,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 146425802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).