methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate

C33H25ClF3NO5 — CID 68667778

IUPACmethyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C33H25ClF3NO5/c1-41-32(40)28(16-20-4-13-27(14-5-20)42-19-21-2-9-25(10-3-21)33(35,36)37)38-31(39)30-18-24-17-23(8-15-29(24)43-30)22-6-11-26(34)12-7-22/h2-15,17-18,28H,16,19H2,1H3,(H,38,39)/t28-/m0/s1
InChIKeyIVBZAIMUPMFACL-NDEPHWFRSA-N
MW608.01 g/mol
LogP7.87
Rot. Bonds9

About methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate

methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (PubChem CID 68667778) has the molecular formula C33H25ClF3NO5 and a molecular weight of 608.01 g/mol. Its IUPAC name is methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
PubChem CID68667778
Molecular FormulaC33H25ClF3NO5
Molecular Weight608.01 g/mol
Exact Mass607.14
IUPAC Namemethyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C33H25ClF3NO5/c1-41-32(40)28(16-20-4-13-27(14-5-20)42-19-21-2-9-25(10-3-21)33(35,36)37)38-31(39)30-18-24-17-23(8-15-29(24)43-30)22-6-11-26(34)12-7-22/h2-15,17-18,28H,16,19H2,1H3,(H,38,39)/t28-/m0/s1
InChIKeyIVBZAIMUPMFACL-NDEPHWFRSA-N
XLogP7.87
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.01
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 68666576
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
methyl 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoate
CID 68667228
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
CID 68667298
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate (CID 68667778) is methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2o1.
What is the InChIKey of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
The InChIKey is IVBZAIMUPMFACL-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H25ClF3NO5/c1-41-32(40)28(16-20-4-13-27(14-5-20)42-19-21-2-9-25(10-3-21)33(35,36)37)38-31(39)30-18-24-17-23(8-15-29(24)43-30)22-6-11-26(34)12-7-22/h2-15,17-18,28H,16,19H2,1H3,(H,38,39)/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate?
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate has a molecular weight of 608.01 g/mol, XLogP of 7.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 68667778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).