ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate

C29H26F5NO4 — CID 163361474

IUPACethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(NC(=O)c2cc(C(F)(F)F)c(C3CC3)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C29H26F5NO4/c1-3-38-27(36)11-6-18-13-20(8-9-24(18)31)35-28(37)22-14-23(29(32,33)34)21(17-4-5-17)15-26(22)39-25-10-7-19(30)12-16(25)2/h7-10,12-15,17H,3-6,11H2,1-2H3,(H,35,37)
InChIKeyYWBARNBOLAILHN-UHFFFAOYSA-N
MW547.52 g/mol
LogP7.71
Rot. Bonds9

About ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate

ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate (PubChem CID 163361474) has the molecular formula C29H26F5NO4 and a molecular weight of 547.52 g/mol. Its IUPAC name is ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
PubChem CID163361474
Molecular FormulaC29H26F5NO4
Molecular Weight547.52 g/mol
Exact Mass547.18
IUPAC Nameethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
SMILESCCOC(=O)CCc1cc(NC(=O)c2cc(C(F)(F)F)c(C3CC3)cc2Oc2ccc(F)cc2C)ccc1F
InChIInChI=1S/C29H26F5NO4/c1-3-38-27(36)11-6-18-13-20(8-9-24(18)31)35-28(37)22-14-23(29(32,33)34)21(17-4-5-17)15-26(22)39-25-10-7-19(30)12-16(25)2/h7-10,12-15,17H,3-6,11H2,1-2H3,(H,35,37)
InChIKeyYWBARNBOLAILHN-UHFFFAOYSA-N
XLogP7.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 57.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate with MolForge

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Related Compounds

N-[3-(2-amino-1-fluoroethyl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720858
N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720897
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
4-cyclopropyl-N-[4-(1-fluoro-2-hydroxyethoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 169079462
4-cyclopropyl-N-[3-(2,3-dihydroxypropoxy)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243886
4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204136
2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate
CID 162720966
4-cyclopropyl-N-[4-fluoro-3-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243865
2-[4-cyclopropyl-5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]-2-oxoacetic acid
CID 162720888
4-cyclopropyl-N-[6-[(2R)-2,3-dihydroxypropoxy]pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170243981
4-cyclopropyl-N-[6-(2,3-dihydroxypropoxy)pyridazin-4-yl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204175
N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
The IUPAC name of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate (CID 163361474) is ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
The canonical SMILES for ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate is CCOC(=O)CCc1cc(NC(=O)c2cc(C(F)(F)F)c(C3CC3)cc2Oc2ccc(F)cc2C)ccc1F.
What is the InChIKey of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
The InChIKey is YWBARNBOLAILHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5NO4/c1-3-38-27(36)11-6-18-13-20(8-9-24(18)31)35-28(37)22-14-23(29(32,33)34)21(17-4-5-17)15-26(22)39-25-10-7-19(30)12-16(25)2/h7-10,12-15,17H,3-6,11H2,1-2H3,(H,35,37).
What are the key properties of ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate?
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate has a molecular weight of 547.52 g/mol, XLogP of 7.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate is sourced from PubChem (CID 163361474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).