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

C25H25Cl2F6NO3 — CID 76742052

IUPACtert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
SMILESCC(C(C(=O)Nc1cc(C(CC(=O)OC(C)(C)C)C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H25Cl2F6NO3/c1-13(24(28,29)30)21(14-5-8-16(26)9-6-14)22(36)34-19-11-15(7-10-18(19)27)17(25(31,32)33)12-20(35)37-23(2,3)4/h5-11,13,17,21H,12H2,1-4H3,(H,34,36)
InChIKeyBTDMTOBUCWREFS-UHFFFAOYSA-N
MW572.37 g/mol
LogP8.29
Rot. Bonds7

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

tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate (PubChem CID 76742052) has the molecular formula C25H25Cl2F6NO3 and a molecular weight of 572.37 g/mol. Its IUPAC name is tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
PubChem CID76742052
Molecular FormulaC25H25Cl2F6NO3
Molecular Weight572.37 g/mol
Exact Mass571.11
IUPAC Nametert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate
SMILESCC(C(C(=O)Nc1cc(C(CC(=O)OC(C)(C)C)C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C25H25Cl2F6NO3/c1-13(24(28,29)30)21(14-5-8-16(26)9-6-14)22(36)34-19-11-15(7-10-18(19)27)17(25(31,32)33)12-20(35)37-23(2,3)4/h5-11,13,17,21H,12H2,1-4H3,(H,34,36)
InChIKeyBTDMTOBUCWREFS-UHFFFAOYSA-N
XLogP8.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.37
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 70914954
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,4-dimethylpentanoic acid
CID 77142881
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 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 58288418
tert-butyl 3-[4-chloro-3-[[2-(4-ethenylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 76742024
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949
(2S,3R)-N-[5-[(1-tert-butylcyclopropyl)-ethoxymethyl]-2-chlorophenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 123377365
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
2-[4-chloro-2-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]phenyl]acetic acid
CID 169148302
carbonic acid;(2S,3R)-N-[2-chloro-5-[cyclopropyl(methoxy)methyl]phenyl]-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanamide
CID 118091082
methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
CID 70914957

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate?
The IUPAC name of tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate (CID 76742052) is tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate.
What is the SMILES notation for tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate?
The canonical SMILES for tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate is CC(C(C(=O)Nc1cc(C(CC(=O)OC(C)(C)C)C(F)(F)F)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate?
The InChIKey is BTDMTOBUCWREFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F6NO3/c1-13(24(28,29)30)21(14-5-8-16(26)9-6-14)22(36)34-19-11-15(7-10-18(19)27)17(25(31,32)33)12-20(35)37-23(2,3)4/h5-11,13,17,21H,12H2,1-4H3,(H,34,36).
What are the key properties of tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate?
tert-butyl 3-[4-chloro-3-[[2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate has a molecular weight of 572.37 g/mol, XLogP of 8.29, 7 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-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 76742052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).