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

C25H29ClF3NO3 — CID 70914949

IUPACmethyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(C)cc2)[C@@H](C)C(F)(F)F)c1)C(C)C
InChIInChI=1S/C25H29ClF3NO3/c1-14(2)19(13-22(31)33-5)18-10-11-20(26)21(12-18)30-24(32)23(16(4)25(27,28)29)17-8-6-15(3)7-9-17/h6-12,14,16,19,23H,13H2,1-5H3,(H,30,32)/t16-,19?,23+/m1/s1
InChIKeyXZQYEVHVPTZECG-IEOYFEGYSA-N
MW483.96 g/mol
LogP6.87
Rot. Bonds8

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

methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate (PubChem CID 70914949) has the molecular formula C25H29ClF3NO3 and a molecular weight of 483.96 g/mol. Its IUPAC name is methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
PubChem CID70914949
Molecular FormulaC25H29ClF3NO3
Molecular Weight483.96 g/mol
Exact Mass483.18
IUPAC Namemethyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate
SMILESCOC(=O)CC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(C)cc2)[C@@H](C)C(F)(F)F)c1)C(C)C
InChIInChI=1S/C25H29ClF3NO3/c1-14(2)19(13-22(31)33-5)18-10-11-20(26)21(12-18)30-24(32)23(16(4)25(27,28)29)17-8-6-15(3)7-9-17/h6-12,14,16,19,23H,13H2,1-5H3,(H,30,32)/t16-,19?,23+/m1/s1
InChIKeyXZQYEVHVPTZECG-IEOYFEGYSA-N
XLogP6.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylpentanoate
CID 70914957
3-[4-chloro-3-[[4,4,4-trifluoro-3-methyl-2-(4-propan-2-ylphenyl)butanoyl]amino]phenyl]-4-methylpentanoic acid
CID 77139544
3-[4-chloro-3-[[(2S,3R)-2-(4-chloro-3-methylphenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-4-methylhexanoic acid
CID 118519039
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
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
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)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate?
The IUPAC name of methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate (CID 70914949) is methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate.
What is the SMILES notation for methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate?
The canonical SMILES for methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate is COC(=O)CC(c1ccc(Cl)c(NC(=O)[C@H](c2ccc(C)cc2)[C@@H](C)C(F)(F)F)c1)C(C)C.
What is the InChIKey of methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate?
The InChIKey is XZQYEVHVPTZECG-IEOYFEGYSA-N. The full InChI is InChI=1S/C25H29ClF3NO3/c1-14(2)19(13-22(31)33-5)18-10-11-20(26)21(12-18)30-24(32)23(16(4)25(27,28)29)17-8-6-15(3)7-9-17/h6-12,14,16,19,23H,13H2,1-5H3,(H,30,32)/t16-,19?,23+/m1/s1.
What are the key properties of methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate?
methyl 3-[4-chloro-3-[[(2S,3R)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate has a molecular weight of 483.96 g/mol, XLogP of 6.87, 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)-4,4,4-trifluoro-3-methyl-2-(4-methylphenyl)butanoyl]amino]phenyl]-4-methylpentanoate is sourced from PubChem (CID 70914949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).