diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

C18H21ClF3N3O6 — CID 146213886

IUPACdiethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H21ClF3N3O6/c1-3-30-14(27)6-5-12(17(29)31-4-2)25-16(28)15-11(18(20,21)22)7-10(9-23-15)24-13(26)8-19/h7,9,12H,3-6,8H2,1-2H3,(H,24,26)(H,25,28)/t12-/m0/s1
InChIKeyLUBJUNOSYZQQEB-LBPRGKRZSA-N
MW467.83 g/mol
LogP2.28
Rot. Bonds10

About diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate

diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (PubChem CID 146213886) has the molecular formula C18H21ClF3N3O6 and a molecular weight of 467.83 g/mol. Its IUPAC name is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
PubChem CID146213886
Molecular FormulaC18H21ClF3N3O6
Molecular Weight467.83 g/mol
Exact Mass467.11
IUPAC Namediethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C(F)(F)F)C(=O)OCC
InChIInChI=1S/C18H21ClF3N3O6/c1-3-30-14(27)6-5-12(17(29)31-4-2)25-16(28)15-11(18(20,21)22)7-10(9-23-15)24-13(26)8-19/h7,9,12H,3-6,8H2,1-2H3,(H,24,26)(H,25,28)/t12-/m0/s1
InChIKeyLUBJUNOSYZQQEB-LBPRGKRZSA-N
XLogP2.28
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.83
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate (CID 146213886) is diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ncc(NC(=O)CCl)cc1C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
The InChIKey is LUBJUNOSYZQQEB-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21ClF3N3O6/c1-3-30-14(27)6-5-12(17(29)31-4-2)25-16(28)15-11(18(20,21)22)7-10(9-23-15)24-13(26)8-19/h7,9,12H,3-6,8H2,1-2H3,(H,24,26)(H,25,28)/t12-/m0/s1.
What are the key properties of diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate?
diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate has a molecular weight of 467.83 g/mol, XLogP of 2.28, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[[5-[(2-chloroacetyl)amino]-3-(trifluoromethyl)pyridine-2-carbonyl]amino]pentanedioate is sourced from PubChem (CID 146213886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).