ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate

C25H26ClF6NO3 — CID 76742095

IUPACethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(Cl)c(NC(=O)C(c2ccc(CC(F)(F)F)cc2)C(C)C(F)(F)F)c1
InChIInChI=1S/C25H26ClF6NO3/c1-4-36-23(35)14(2)11-17-7-10-19(26)20(12-17)33-22(34)21(15(3)25(30,31)32)18-8-5-16(6-9-18)13-24(27,28)29/h5-10,12,14-15,21H,4,11,13H2,1-3H3,(H,33,34)
InChIKeyBHIPCVKBDFBEOV-UHFFFAOYSA-N
MW537.93 g/mol
LogP7.11
Rot. Bonds9

About ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate

ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate (PubChem CID 76742095) has the molecular formula C25H26ClF6NO3 and a molecular weight of 537.93 g/mol. Its IUPAC name is ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
PubChem CID76742095
Molecular FormulaC25H26ClF6NO3
Molecular Weight537.93 g/mol
Exact Mass537.15
IUPAC Nameethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1ccc(Cl)c(NC(=O)C(c2ccc(CC(F)(F)F)cc2)C(C)C(F)(F)F)c1
InChIInChI=1S/C25H26ClF6NO3/c1-4-36-23(35)14(2)11-17-7-10-19(26)20(12-17)33-22(34)21(15(3)25(30,31)32)18-8-5-16(6-9-18)13-24(27,28)29/h5-10,12,14-15,21H,4,11,13H2,1-3H3,(H,33,34)
InChIKeyBHIPCVKBDFBEOV-UHFFFAOYSA-N
XLogP7.11
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.93
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S)-3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122134
ethyl (2S)-3-[4-chloro-3-[[(3R)-4,4,4-trifluoro-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-2-methylpropanoate
CID 118122161
3-[3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 75953801
ethyl 3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-fluorophenyl]-2-methylpropanoate
CID 123977685
3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-fluorophenyl]-2-methylpropanoic acid
CID 52918697
(3R)-3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 58288286
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
3-[4-chloro-3-[[(2S,3R)-2-(4-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
(2R)-3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106500
(2S)-3-[3-[(2-amino-4,4,4-trifluoro-3-methylbutanoyl)amino]-4-chlorophenyl]-2-methylpropanoic acid
CID 118106726
2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
CID 67216026
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate (CID 76742095) is ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1ccc(Cl)c(NC(=O)C(c2ccc(CC(F)(F)F)cc2)C(C)C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate?
The InChIKey is BHIPCVKBDFBEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF6NO3/c1-4-36-23(35)14(2)11-17-7-10-19(26)20(12-17)33-22(34)21(15(3)25(30,31)32)18-8-5-16(6-9-18)13-24(27,28)29/h5-10,12,14-15,21H,4,11,13H2,1-3H3,(H,33,34).
What are the key properties of ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate?
ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate has a molecular weight of 537.93 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]butanoyl]amino]phenyl]-2-methylpropanoate is sourced from PubChem (CID 76742095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).