2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate

C25H25F3N4O4 — CID 122195140

IUPAC2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c1-32(2)9-10-36-23(33)16-6-7-22(35-3)21(13-16)31-24(34)30-20-12-18(17-5-4-8-29-15-17)11-19(14-20)25(26,27)28/h4-8,11-15H,9-10H2,1-3H3,(H2,30,31,34)
InChIKeyCSLMGVWYJPEVLR-UHFFFAOYSA-N
MW502.49 g/mol
LogP5.14
Rot. Bonds8

About 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate

2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate (PubChem CID 122195140) has the molecular formula C25H25F3N4O4 and a molecular weight of 502.49 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
PubChem CID122195140
Molecular FormulaC25H25F3N4O4
Molecular Weight502.49 g/mol
Exact Mass502.18
IUPAC Name2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F3N4O4/c1-32(2)9-10-36-23(33)16-6-7-22(35-3)21(13-16)31-24(34)30-20-12-18(17-5-4-8-29-15-17)11-19(14-20)25(26,27)28/h4-8,11-15H,9-10H2,1-3H3,(H2,30,31,34)
InChIKeyCSLMGVWYJPEVLR-UHFFFAOYSA-N
XLogP5.14
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-{4-[3-(2-Methoxy-5-trifluoromethyl-phenyl)-ureido]-phenoxy}-N-pyridin-3-yl-benzamide
CID 10289414
7-(2-(3-(2-(2-(dimethylamino)ethoxy)-5-(trifluoromethyl)phenyl)ureido)ethyl)-N-methylisoquinoline-3-carboxamide
CID 11454895
Ethyl 3-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzoate
CID 11531251
Methyl 3-[(3-benzyloxy-2-pyridyl)carbamoylamino]benzoate
CID 11559871
N-(4-methoxybiphenyl-3-yl)isonicotinamide
CID 23723087
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
2-(Diethylamino)ethyl 4-methoxy-3-[[5-(6-methoxy-3-pyridinyl)-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195147
2-[Di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 122195149
2-[di(propan-2-yl)amino]ethyl 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195150

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate (CID 122195140) is 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate is COc1ccc(C(=O)OCCN(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The InChIKey is CSLMGVWYJPEVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4/c1-32(2)9-10-36-23(33)16-6-7-22(35-3)21(13-16)31-24(34)30-20-12-18(17-5-4-8-29-15-17)11-19(14-20)25(26,27)28/h4-8,11-15H,9-10H2,1-3H3,(H2,30,31,34).
What are the key properties of 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate has a molecular weight of 502.49 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 122195140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).