ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate

C29H29F3N2O4 — CID 161007883

IUPACethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H29F3N2O4/c1-2-38-27(36)10-6-9-26(35)21-11-15-23(16-12-21)33-25(19-20-7-4-3-5-8-20)28(37)34-24-17-13-22(14-18-24)29(30,31)32/h3-5,7-8,11-18,25,33H,2,6,9-10,19H2,1H3,(H,34,37)/t25-/m1/s1
InChIKeyTWSZZDSGDFRFLG-RUZDIDTESA-N
MW526.56 g/mol
LogP6.28
Rot. Bonds12

About ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate

ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate (PubChem CID 161007883) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate
PubChem CID161007883
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Nameethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate
SMILESCCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H29F3N2O4/c1-2-38-27(36)10-6-9-26(35)21-11-15-23(16-12-21)33-25(19-20-7-4-3-5-8-20)28(37)34-24-17-13-22(14-18-24)29(30,31)32/h3-5,7-8,11-18,25,33H,2,6,9-10,19H2,1H3,(H,34,37)/t25-/m1/s1
InChIKeyTWSZZDSGDFRFLG-RUZDIDTESA-N
XLogP6.28
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate with MolForge

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Related Compounds

ethyl 5-[4-[[(2R)-3-[4-(2,4-dichlorophenyl)phenyl]-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]-5-oxopentanoate
CID 158499485
ethyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 24727520
ethyl 5-[4-[[(2R)-3-[4-(1-benzofuran-2-yl)phenyl]-1-(3,5-difluoroanilino)-1-oxopropan-2-yl]amino]phenyl]-5-oxopentanoate
CID 147301894
ethyl 3-[[4-[[(2S)-1-(4-tert-butylanilino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]benzoyl]amino]propanoate
CID 146239968
ethyl 5-oxo-5-(4-phenylphenyl)pentanoate
CID 15728866
3-phenyl-2-(phenylcarbamoylamino)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 3986081
3-phenyl-N-[4-(trifluoromethyl)phenyl]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 43870653
methyl 6-oxo-6-[4-(trifluoromethyl)phenyl]hexanoate
CID 146008143
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
ethyl 3-phenyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoate
CID 102436674
benzyl (4R)-4-benzamido-5-(4-methylanilino)-5-oxopentanoate
CID 7232268
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate?
The IUPAC name of ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate (CID 161007883) is ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate.
What is the SMILES notation for ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate?
The canonical SMILES for ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate is CCOC(=O)CCCC(=O)c1ccc(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate?
The InChIKey is TWSZZDSGDFRFLG-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-2-38-27(36)10-6-9-26(35)21-11-15-23(16-12-21)33-25(19-20-7-4-3-5-8-20)28(37)34-24-17-13-22(14-18-24)29(30,31)32/h3-5,7-8,11-18,25,33H,2,6,9-10,19H2,1H3,(H,34,37)/t25-/m1/s1.
What are the key properties of ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate?
ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate has a molecular weight of 526.56 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-5-[4-[[(2R)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]phenyl]pentanoate is sourced from PubChem (CID 161007883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).