ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate

C23H20ClF4N3O4 — CID 146425488

IUPACethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCOC(=O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20ClF4N3O4/c1-2-35-20(33)14-8-22(9-14)21(34)30(19-17(25)7-16(24)10-29-19)12-18(32)31(22)11-13-3-5-15(6-4-13)23(26,27)28/h3-7,10,14H,2,8-9,11-12H2,1H3
InChIKeyBMUCILMXHBHVDP-UHFFFAOYSA-N
MW513.88 g/mol
LogP3.98
Rot. Bonds5

About ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate

ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 146425488) has the molecular formula C23H20ClF4N3O4 and a molecular weight of 513.88 g/mol. Its IUPAC name is ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID146425488
Molecular FormulaC23H20ClF4N3O4
Molecular Weight513.88 g/mol
Exact Mass513.11
IUPAC Nameethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCOC(=O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H20ClF4N3O4/c1-2-35-20(33)14-8-22(9-14)21(34)30(19-17(25)7-16(24)10-29-19)12-18(32)31(22)11-13-3-5-15(6-4-13)23(26,27)28/h3-7,10,14H,2,8-9,11-12H2,1H3
InChIKeyBMUCILMXHBHVDP-UHFFFAOYSA-N
XLogP3.98
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.88
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate (CID 146425488) is ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate is CCOC(=O)C1CC2(C1)C(=O)N(c1ncc(Cl)cc1F)CC(=O)N2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is BMUCILMXHBHVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF4N3O4/c1-2-35-20(33)14-8-22(9-14)21(34)30(19-17(25)7-16(24)10-29-19)12-18(32)31(22)11-13-3-5-15(6-4-13)23(26,27)28/h3-7,10,14H,2,8-9,11-12H2,1H3.
What are the key properties of ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate?
ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 513.88 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 ethyl 8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-5,8-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 146425488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).