ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

C21H31F3N4O4 — CID 90375180

IUPACethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CC(=O)NCCCCN(CC)CC)C(=O)C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O4/c1-4-27(5-2)12-8-7-10-26-18(29)15-28(20(31)21(22,23)24)14-17-13-16(9-11-25-17)19(30)32-6-3/h9,11,13H,4-8,10,12,14-15H2,1-3H3,(H,26,29)
InChIKeyLWKNBXCBFUFNAP-UHFFFAOYSA-N
MW460.50 g/mol
LogP2.39
Rot. Bonds13

About ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate

ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (PubChem CID 90375180) has the molecular formula C21H31F3N4O4 and a molecular weight of 460.50 g/mol. Its IUPAC name is ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
PubChem CID90375180
Molecular FormulaC21H31F3N4O4
Molecular Weight460.50 g/mol
Exact Mass460.23
IUPAC Nameethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CN(CC(=O)NCCCCN(CC)CC)C(=O)C(F)(F)F)c1
InChIInChI=1S/C21H31F3N4O4/c1-4-27(5-2)12-8-7-10-26-18(29)15-28(20(31)21(22,23)24)14-17-13-16(9-11-25-17)19(30)32-6-3/h9,11,13H,4-8,10,12,14-15H2,1-3H3,(H,26,29)
InChIKeyLWKNBXCBFUFNAP-UHFFFAOYSA-N
XLogP2.39
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate with MolForge

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Related Compounds

2-[[2-[[4-(diethylamino)butyl-(2,2,2-trifluoroacetyl)amino]methyl]-4-pyridinyl]methylamino]-2-oxoacetic acid
CID 90375029
ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 90375052
ethyl 2-(fluoromethyl)pyridine-4-carboxylate
CID 75530092
[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate
CID 149228630
anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid
CID 161275558
[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate
CID 126755576
ethyl 3-amino-4-[3-(diethylamino)propylamino]benzoate
CID 61306021
ethyl N-[[4-(diethylcarbamoyl)-2-pyridinyl]methyl]carbamate
CID 112530525
N-[2-(dimethylamino)-2-oxoethyl]-2,2,2-trifluoro-N-[(4-formyl-2-pyridinyl)methyl]acetamide
CID 90375035
N-[4-(diethylamino)butyl]-2-phenoxyacetamide
CID 110442217
ethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]pyridine-4-carboxylate
CID 58077318
2-[[ethyl(methyl)amino]methyl]pyridine-4-carboxylic acid
CID 122629206

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate (CID 90375180) is ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CN(CC(=O)NCCCCN(CC)CC)C(=O)C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
The InChIKey is LWKNBXCBFUFNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O4/c1-4-27(5-2)12-8-7-10-26-18(29)15-28(20(31)21(22,23)24)14-17-13-16(9-11-25-17)19(30)32-6-3/h9,11,13H,4-8,10,12,14-15H2,1-3H3,(H,26,29).
What are the key properties of ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate?
ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate has a molecular weight of 460.50 g/mol, XLogP of 2.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 90375180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).