methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

C31H25ClF4N2O5S — CID 72959886

IUPACmethyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C31H25ClF4N2O5S/c1-43-30(40)28(15-18-3-5-19(6-4-18)22-9-13-26(33)25(32)17-22)37-29(39)24-16-21(10-14-27(24)38-44(2,41)42)20-7-11-23(12-8-20)31(34,35)36/h3-14,16-17,28,38H,15H2,1-2H3,(H,37,39)
InChIKeySJDTZASZRHRCTJ-UHFFFAOYSA-N
MW649.06 g/mol
LogP6.72
Rot. Bonds9

About methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate

methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (PubChem CID 72959886) has the molecular formula C31H25ClF4N2O5S and a molecular weight of 649.06 g/mol. Its IUPAC name is methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
PubChem CID72959886
Molecular FormulaC31H25ClF4N2O5S
Molecular Weight649.06 g/mol
Exact Mass648.11
IUPAC Namemethyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(C)(=O)=O
InChIInChI=1S/C31H25ClF4N2O5S/c1-43-30(40)28(15-18-3-5-19(6-4-18)22-9-13-26(33)25(32)17-22)37-29(39)24-16-21(10-14-27(24)38-44(2,41)42)20-7-11-23(12-8-20)31(34,35)36/h3-14,16-17,28,38H,15H2,1-2H3,(H,37,39)
InChIKeySJDTZASZRHRCTJ-UHFFFAOYSA-N
XLogP6.72
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.06
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[2-(benzenesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 68868552
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl 2-[[5-(3-chloro-4-fluorophenyl)-2-hydroxybenzoyl]amino]-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69208822
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-[(ethylidene-oxo-phenyl-λ6-sulfanyl)-hydroxyamino]-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 162603426
N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-hydroxy-1-methoxypropan-2-yl]-2-[(2,2,2-trifluoroacetyl)amino]-5-[4-(trifluoromethyl)phenyl]benzamide
CID 143002037
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CID 59852555
N-[3-[4-(3-chloro-4-fluorophenyl)phenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzamide
CID 91238770
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778
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CID 69206359
methyl (2S)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717817
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CID 86592794
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 10304327

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate (CID 72959886) is methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is COC(=O)C(Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)NC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1NS(C)(=O)=O.
What is the InChIKey of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
The InChIKey is SJDTZASZRHRCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF4N2O5S/c1-43-30(40)28(15-18-3-5-19(6-4-18)22-9-13-26(33)25(32)17-22)37-29(39)24-16-21(10-14-27(24)38-44(2,41)42)20-7-11-23(12-8-20)31(34,35)36/h3-14,16-17,28,38H,15H2,1-2H3,(H,37,39).
What are the key properties of methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate?
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate has a molecular weight of 649.06 g/mol, XLogP of 6.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate is sourced from PubChem (CID 72959886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).