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

C29H33F3N4O4 — CID 122195149

IUPAC2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F3N4O4/c1-18(2)36(19(3)4)11-12-40-27(37)20-8-9-26(39-5)25(15-20)35-28(38)34-24-14-22(21-7-6-10-33-17-21)13-23(16-24)29(30,31)32/h6-10,13-19H,11-12H2,1-5H3,(H2,34,35,38)
InChIKeyOOTVHHLYUHRVRK-UHFFFAOYSA-N
MW558.60 g/mol
LogP6.70
Rot. Bonds10

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

2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate (PubChem CID 122195149) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Name2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
PubChem CID122195149
Molecular FormulaC29H33F3N4O4
Molecular Weight558.60 g/mol
Exact Mass558.25
IUPAC Name2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
SMILESCOc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F3N4O4/c1-18(2)36(19(3)4)11-12-40-27(37)20-8-9-26(39-5)25(15-20)35-28(38)34-24-14-22(21-7-6-10-33-17-21)13-23(16-24)29(30,31)32/h6-10,13-19H,11-12H2,1-5H3,(H2,34,35,38)
InChIKeyOOTVHHLYUHRVRK-UHFFFAOYSA-N
XLogP6.70
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.60
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate with MolForge

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Related Compounds

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
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 3-[[3-(1H-indol-5-yl)-5-(trifluoromethyl)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195150
2-[di(propan-2-yl)amino]ethyl 3-[[5-(1H-indol-5-yl)-2-(trifluoromethoxy)phenyl]carbamoylamino]-4-methoxybenzoate
CID 122195151
2-[Di(propan-2-yl)amino]ethyl 4-methoxy-3-[[5-pyrimidin-5-yl-2-(trifluoromethoxy)phenyl]carbamoylamino]benzoate
CID 122195152
4-[(Phenylcarbamoyl)amino]pyridin-3-yl 4-ethoxybenzoate
CID 166429594
3-[(5-Acetyl-2-ethoxyphenyl)carbamoyl]-5-pyridin-4-ylbenzoic acid
CID 118633154
US10130633, Example 182
CID 86292059

Frequently Asked Questions

What is the IUPAC name of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The IUPAC name of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate (CID 122195149) is 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate.
What is the SMILES notation for 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The canonical SMILES for 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate is COc1ccc(C(=O)OCCN(C(C)C)C(C)C)cc1NC(=O)Nc1cc(-c2cccnc2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
The InChIKey is OOTVHHLYUHRVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-18(2)36(19(3)4)11-12-40-27(37)20-8-9-26(39-5)25(15-20)35-28(38)34-24-14-22(21-7-6-10-33-17-21)13-23(16-24)29(30,31)32/h6-10,13-19H,11-12H2,1-5H3,(H2,34,35,38).
What are the key properties of 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate?
2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate has a molecular weight of 558.60 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[di(propan-2-yl)amino]ethyl 4-methoxy-3-[[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate is sourced from PubChem (CID 122195149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).