2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

C28H31F3N4O6 — CID 122195147

IUPAC2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2OC(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O6/c1-5-35(6-2)13-14-40-26(36)19-8-10-23(38-3)21(16-19)33-27(37)34-22-15-18(7-11-24(22)41-28(29,30)31)20-9-12-25(39-4)32-17-20/h7-12,15-17H,5-6,13-14H2,1-4H3,(H2,33,34,37)
InChIKeyFYZFYXXYWRMTHK-UHFFFAOYSA-N
MW576.57 g/mol
LogP5.81
Rot. Bonds12

About 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate

2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (PubChem CID 122195147) has the molecular formula C28H31F3N4O6 and a molecular weight of 576.57 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
PubChem CID122195147
Molecular FormulaC28H31F3N4O6
Molecular Weight576.57 g/mol
Exact Mass576.22
IUPAC Name2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
SMILESCCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2OC(F)(F)F)c1
InChIInChI=1S/C28H31F3N4O6/c1-5-35(6-2)13-14-40-26(36)19-8-10-23(38-3)21(16-19)33-27(37)34-22-15-18(7-11-24(22)41-28(29,30)31)20-9-12-25(39-4)32-17-20/h7-12,15-17H,5-6,13-14H2,1-4H3,(H2,33,34,37)
InChIKeyFYZFYXXYWRMTHK-UHFFFAOYSA-N
XLogP5.81
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

4-methoxy-3-(4-methylpiperazin-1-yl)-N-(4-pyridin-4-ylphenyl)benzamide
CID 10250531
3-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-pyridin-3-yl-benzamide
CID 10289414
N-(6-Methoxy-pyridin-3-yl)-3-{4-[3-(2-methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-benzamide
CID 10289677
Ethyl 3-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzoate
CID 11531251
Methyl 3-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzoate
CID 11559871
ethyl 3-(6H-pyrido[2,3-b][1,4]benzoxazepine-5-carbonylamino)benzoate
CID 16011634
N-(4-methoxybiphenyl-3-yl)isonicotinamide
CID 23723087
2-(Dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 122195140
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-pyridin-3-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195142
2-(dimethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195143
2-(Dimethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195144
2-(diethylamino)ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195146

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate (CID 122195147) is 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is CCN(CC)CCOC(=O)c1ccc(OC)c(NC(=O)Nc2cc(-c3ccc(OC)nc3)ccc2OC(F)(F)F)c1.
What is the InChIKey of 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
The InChIKey is FYZFYXXYWRMTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O6/c1-5-35(6-2)13-14-40-26(36)19-8-10-23(38-3)21(16-19)33-27(37)34-22-15-18(7-11-24(22)41-28(29,30)31)20-9-12-25(39-4)32-17-20/h7-12,15-17H,5-6,13-14H2,1-4H3,(H2,33,34,37).
What are the key properties of 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate?
2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate has a molecular weight of 576.57 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 122195147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).