[[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate

C24H30F3N3O6 — CID 57214213

IUPAC[[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)ONC1CC1C(=O)c1cc(F)c(N2CCOC(C(NC)C(=O)OCC)C2)c(F)c1F
InChIInChI=1S/C24H30F3N3O6/c1-5-12(3)23(32)36-29-16-10-13(16)22(31)14-9-15(25)21(19(27)18(14)26)30-7-8-35-17(11-30)20(28-4)24(33)34-6-2/h9,13,16-17,20,28-29H,3,5-8,10-11H2,1-2,4H3
InChIKeyXFAVZVIOVWRZIR-UHFFFAOYSA-N
MW513.51 g/mol
LogP2.05
Rot. Bonds11

About [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate

[[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate (PubChem CID 57214213) has the molecular formula C24H30F3N3O6 and a molecular weight of 513.51 g/mol. Its IUPAC name is [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate.

Molecular Properties

Compound Name[[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate
PubChem CID57214213
Molecular FormulaC24H30F3N3O6
Molecular Weight513.51 g/mol
Exact Mass513.21
IUPAC Name[[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate
SMILESC=C(CC)C(=O)ONC1CC1C(=O)c1cc(F)c(N2CCOC(C(NC)C(=O)OCC)C2)c(F)c1F
InChIInChI=1S/C24H30F3N3O6/c1-5-12(3)23(32)36-29-16-10-13(16)22(31)14-9-15(25)21(19(27)18(14)26)30-7-8-35-17(11-30)20(28-4)24(33)34-6-2/h9,13,16-17,20,28-29H,3,5-8,10-11H2,1-2,4H3
InChIKeyXFAVZVIOVWRZIR-UHFFFAOYSA-N
XLogP2.05
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate 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 [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate?
The IUPAC name of [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate (CID 57214213) is [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate.
What is the SMILES notation for [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate?
The canonical SMILES for [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate is C=C(CC)C(=O)ONC1CC1C(=O)c1cc(F)c(N2CCOC(C(NC)C(=O)OCC)C2)c(F)c1F.
What is the InChIKey of [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate?
The InChIKey is XFAVZVIOVWRZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O6/c1-5-12(3)23(32)36-29-16-10-13(16)22(31)14-9-15(25)21(19(27)18(14)26)30-7-8-35-17(11-30)20(28-4)24(33)34-6-2/h9,13,16-17,20,28-29H,3,5-8,10-11H2,1-2,4H3.
What are the key properties of [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate?
[[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate has a molecular weight of 513.51 g/mol, XLogP of 2.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[4-[2-[2-ethoxy-1-(methylamino)-2-oxoethyl]morpholin-4-yl]-2,3,5-trifluorobenzoyl]cyclopropyl]amino] 2-methylidenebutanoate is sourced from PubChem (CID 57214213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).