dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate

C20H18ClF3N2O5 — CID 142381959

IUPACdimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCOC(=O)C(CCNC(=O)c1ccccc1)(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H18ClF3N2O5/c1-30-17(28)19(18(29)31-2,8-9-25-16(27)12-6-4-3-5-7-12)15-14(21)10-13(11-26-15)20(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,25,27)
InChIKeyBIQKBQQLTQALIH-UHFFFAOYSA-N
MW458.82 g/mol
LogP3.16
Rot. Bonds7

About dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate

dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate (PubChem CID 142381959) has the molecular formula C20H18ClF3N2O5 and a molecular weight of 458.82 g/mol. Its IUPAC name is dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
PubChem CID142381959
Molecular FormulaC20H18ClF3N2O5
Molecular Weight458.82 g/mol
Exact Mass458.09
IUPAC Namedimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate
SMILESCOC(=O)C(CCNC(=O)c1ccccc1)(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C20H18ClF3N2O5/c1-30-17(28)19(18(29)31-2,8-9-25-16(27)12-6-4-3-5-7-12)15-14(21)10-13(11-26-15)20(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,25,27)
InChIKeyBIQKBQQLTQALIH-UHFFFAOYSA-N
XLogP3.16
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.82
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(methylamino)-3-oxopropoxy]benzamide
CID 87526451
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-iodobenzamide
CID 74767005
3,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496972
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27888872
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 2385423
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2H-benzotriazole-5-carboxamide
CID 32642523
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-(trifluoromethyl)benzamide
CID 27888731
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 113102845
N-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]pyridine-2-carboxamide
CID 71918358
N-(2-methoxyethyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24531729

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The IUPAC name of dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate (CID 142381959) is dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate.
What is the SMILES notation for dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The canonical SMILES for dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate is COC(=O)C(CCNC(=O)c1ccccc1)(C(=O)OC)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
The InChIKey is BIQKBQQLTQALIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5/c1-30-17(28)19(18(29)31-2,8-9-25-16(27)12-6-4-3-5-7-12)15-14(21)10-13(11-26-15)20(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,25,27).
What are the key properties of dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate?
dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate has a molecular weight of 458.82 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-benzamidoethyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]propanedioate is sourced from PubChem (CID 142381959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).