ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate

C29H24F3N3O3 — CID 139943736

IUPACethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CN(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccn3)cc2)cc1
InChIInChI=1S/C29H24F3N3O3/c1-2-38-27(36)23-12-10-22(11-13-23)21-8-6-20(7-9-21)19-35(26-5-3-4-18-33-26)28(37)34-25-16-14-24(15-17-25)29(30,31)32/h3-18H,2,19H2,1H3,(H,34,37)
InChIKeyVFXFDRSOIGTCEX-UHFFFAOYSA-N
MW519.52 g/mol
LogP7.18
Rot. Bonds7

About ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate

ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate (PubChem CID 139943736) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate
PubChem CID139943736
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Nameethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(CN(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccn3)cc2)cc1
InChIInChI=1S/C29H24F3N3O3/c1-2-38-27(36)23-12-10-22(11-13-23)21-8-6-20(7-9-21)19-35(26-5-3-4-18-33-26)28(37)34-25-16-14-24(15-17-25)29(30,31)32/h3-18H,2,19H2,1H3,(H,34,37)
InChIKeyVFXFDRSOIGTCEX-UHFFFAOYSA-N
XLogP7.18
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-pyridin-2-ylethyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]amino]benzoate
CID 42696075
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2432236
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 4-[[[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamoylamino]benzoate
CID 123639667
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 4-[[benzyl(2,2,2-trifluoroethyl)carbamothioyl]amino]benzoate
CID 24501883
ethyl 2,2-difluoro-2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]acetate
CID 142688452
ethyl 4-[[2-oxo-2-(pyridin-2-ylamino)ethyl]amino]benzoate
CID 156597569
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate (CID 139943736) is ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(CN(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccn3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate?
The InChIKey is VFXFDRSOIGTCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c1-2-38-27(36)23-12-10-22(11-13-23)21-8-6-20(7-9-21)19-35(26-5-3-4-18-33-26)28(37)34-25-16-14-24(15-17-25)29(30,31)32/h3-18H,2,19H2,1H3,(H,34,37).
What are the key properties of ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate?
ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate has a molecular weight of 519.52 g/mol, XLogP of 7.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[pyridin-2-yl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 139943736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).