methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate

C30H22F6N2O4 — CID 11365319

IUPACmethyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C30H22F6N2O4/c1-41-28(40)25(16-18-2-4-19(5-3-18)20-6-10-22(11-7-20)29(31,32)33)38-27(39)21-8-13-24(14-9-21)42-26-15-12-23(17-37-26)30(34,35)36/h2-15,17,25H,16H2,1H3,(H,38,39)/t25-/m0/s1
InChIKeyCMPKDHBENSLRFT-VWLOTQADSA-N
MW588.50 g/mol
LogP7.09
Rot. Bonds8

About methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate

methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate (PubChem CID 11365319) has the molecular formula C30H22F6N2O4 and a molecular weight of 588.50 g/mol. Its IUPAC name is methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
PubChem CID11365319
Molecular FormulaC30H22F6N2O4
Molecular Weight588.50 g/mol
Exact Mass588.15
IUPAC Namemethyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C30H22F6N2O4/c1-41-28(40)25(16-18-2-4-19(5-3-18)20-6-10-22(11-7-20)29(31,32)33)38-27(39)21-8-13-24(14-9-21)42-26-15-12-23(17-37-26)30(34,35)36/h2-15,17,25H,16H2,1H3,(H,38,39)/t25-/m0/s1
InChIKeyCMPKDHBENSLRFT-VWLOTQADSA-N
XLogP7.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.50
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ave-0118
CID 9811357
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
(2S)-2-[[4-[(E)-2-[4-[(3,5-difluorophenyl)methoxy]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375409
4-phenoxy-N-(pyridin-4-ylmethyl)benzamide
CID 2568387
4-(4-methylphenoxy)-N-(4-pyridinylmethyl)benzenecarboxamide
CID 4358655
(S)-4-Methoxy-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10550051
(S)-4-Carbamoyl-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10574795
(S)-4-Methylsulfanyl-2-{[5-(pyridin-3-ylmethoxy)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10812835
n-[(3s)-5-Pyridin-4-yl-3,4-dihydro-2h-chromen-3-yl]-4-(trifluoromethoxy)benzamide
CID 25113806

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate (CID 11365319) is methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?
The InChIKey is CMPKDHBENSLRFT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H22F6N2O4/c1-41-28(40)25(16-18-2-4-19(5-3-18)20-6-10-22(11-7-20)29(31,32)33)38-27(39)21-8-13-24(14-9-21)42-26-15-12-23(17-37-26)30(34,35)36/h2-15,17,25H,16H2,1H3,(H,38,39)/t25-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate?
methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate has a molecular weight of 588.50 g/mol, XLogP of 7.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate is sourced from PubChem (CID 11365319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).