methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate

C25H28Cl2F3NO3 — CID 70914957

IUPACmethyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)c(C)c2)[C@@H](C)C(F)(F)F)c1)C(C)C
InChIInChI=1S/C25H28Cl2F3NO3/c1-13(2)18(12-22(32)34-5)16-6-9-20(27)21(11-16)31-24(33)23(15(4)25(28,29)30)17-7-8-19(26)14(3)10-17/h6-11,13,15,18,23H,12H2,1-5H3,(H,31,33)/t15-,18?,23+/m1/s1
InChIKeyQBKQFJLDEJEHMW-YHVAZXABSA-N
MW518.40 g/mol
LogP7.53
Rot. Bonds8

About methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate

methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate (PubChem CID 70914957) has the molecular formula C25H28Cl2F3NO3 and a molecular weight of 518.40 g/mol. Its IUPAC name is methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
PubChem CID70914957
Molecular FormulaC25H28Cl2F3NO3
Molecular Weight518.40 g/mol
Exact Mass517.14
IUPAC Namemethyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)c(C)c2)[C@@H](C)C(F)(F)F)c1)C(C)C
InChIInChI=1S/C25H28Cl2F3NO3/c1-13(2)18(12-22(32)34-5)16-6-9-20(27)21(11-16)31-24(33)23(15(4)25(28,29)30)17-7-8-19(26)14(3)10-17/h6-11,13,15,18,23H,12H2,1-5H3,(H,31,33)/t15-,18?,23+/m1/s1
InChIKeyQBKQFJLDEJEHMW-YHVAZXABSA-N
XLogP7.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.40
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate with MolForge

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Related Compounds

methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
CID 70914949
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylhexanoic acid
CID 118519039
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]propanoate
CID 58288418
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
(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
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
(3S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]hexanoic acid
CID 52918569
tert-butyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3-cyclopropylpropanoate
CID 70914954
ethyl 2-[1-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-3,3-difluorocyclobutyl]acetate
CID 58288383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate?
The IUPAC name of methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate (CID 70914957) is methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate.
What is the SMILES notation for methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate?
The canonical SMILES for methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate is COC(=O)CC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(Cl)c(C)c2)[C@@H](C)C(F)(F)F)c1)C(C)C.
What is the InChIKey of methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate?
The InChIKey is QBKQFJLDEJEHMW-YHVAZXABSA-N. The full InChI is InChI=1S/C25H28Cl2F3NO3/c1-13(2)18(12-22(32)34-5)16-6-9-20(27)21(11-16)31-24(33)23(15(4)25(28,29)30)17-7-8-19(26)14(3)10-17/h6-11,13,15,18,23H,12H2,1-5H3,(H,31,33)/t15-,18?,23+/m1/s1.
What are the key properties of methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate?
methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate has a molecular weight of 518.40 g/mol, XLogP of 7.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate is sourced from PubChem (CID 70914957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).