tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate

C26H29ClF3NO3 — CID 76742024

IUPACtert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
SMILESC=Cc1ccc(C(C(=O)Nc2cc(CCC(=O)OC(C)(C)C)ccc2Cl)C(C)C(F)(F)F)cc1
InChIInChI=1S/C26H29ClF3NO3/c1-6-17-7-11-19(12-8-17)23(16(2)26(28,29)30)24(33)31-21-15-18(9-13-20(21)27)10-14-22(32)34-25(3,4)5/h6-9,11-13,15-16,23H,1,10,14H2,2-5H3,(H,31,33)
InChIKeyXDZKPGZFVCPAFW-UHFFFAOYSA-N
MW495.97 g/mol
LogP7.18
Rot. Bonds8

About tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate

tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate (PubChem CID 76742024) has the molecular formula C26H29ClF3NO3 and a molecular weight of 495.97 g/mol. Its IUPAC name is tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
PubChem CID76742024
Molecular FormulaC26H29ClF3NO3
Molecular Weight495.97 g/mol
Exact Mass495.18
IUPAC Nametert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
SMILESC=Cc1ccc(C(C(=O)Nc2cc(CCC(=O)OC(C)(C)C)ccc2Cl)C(C)C(F)(F)F)cc1
InChIInChI=1S/C26H29ClF3NO3/c1-6-17-7-11-19(12-8-17)23(16(2)26(28,29)30)24(33)31-21-15-18(9-13-20(21)27)10-14-22(32)34-25(3,4)5/h6-9,11-13,15-16,23H,1,10,14H2,2-5H3,(H,31,33)
InChIKeyXDZKPGZFVCPAFW-UHFFFAOYSA-N
XLogP7.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate with MolForge

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Related Compounds

tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 58288418
2-[[4-chloro-3-[[(2S,3R)-2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]methyl]-3,3-dimethylbutanoic acid
CID 67216026
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoic acid
CID 58288242
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
CID 76742052
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 70914954
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
(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-ethylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]butanoic acid
CID 52920504
3-[3-[[(2S)-2-amino-4,4,4-trifluoro-3-methylbutanoyl]amino]-4-chlorophenyl]propanoic acid
CID 118106549
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949
tert-butyl (3S)-3-[4-chloro-3-[[(2R,3R)-2-(2,3-dihydro-1H-inden-5-yl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 166473427
tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
CID 126504110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate (CID 76742024) is tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate is C=Cc1ccc(C(C(=O)Nc2cc(CCC(=O)OC(C)(C)C)ccc2Cl)C(C)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
The InChIKey is XDZKPGZFVCPAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3NO3/c1-6-17-7-11-19(12-8-17)23(16(2)26(28,29)30)24(33)31-21-15-18(9-13-20(21)27)10-14-22(32)34-25(3,4)5/h6-9,11-13,15-16,23H,1,10,14H2,2-5H3,(H,31,33).
What are the key properties of tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate?
tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate has a molecular weight of 495.97 g/mol, XLogP of 7.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate is sourced from PubChem (CID 76742024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).