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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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).