methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate

C39H32F3N3O5 — CID 11657639

IUPACmethyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)c1
InChIInChI=1S/C39H32F3N3O5/c1-24-12-13-29(25(2)18-24)23-45-35(21-33(39(40,41)42)32(22-43)37(45)47)27-14-16-30(17-15-27)50-31-11-7-10-28(20-31)36(46)44-34(38(48)49-3)19-26-8-5-4-6-9-26/h4-18,20-21,34H,19,23H2,1-3H3,(H,44,46)/t34-/m0/s1
InChIKeyIGEOCFNKXSUPSP-UMSFTDKQSA-N
MW679.70 g/mol
LogP7.38
Rot. Bonds10

About methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate (PubChem CID 11657639) has the molecular formula C39H32F3N3O5 and a molecular weight of 679.70 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate
PubChem CID11657639
Molecular FormulaC39H32F3N3O5
Molecular Weight679.70 g/mol
Exact Mass679.23
IUPAC Namemethyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)c1
InChIInChI=1S/C39H32F3N3O5/c1-24-12-13-29(25(2)18-24)23-45-35(21-33(39(40,41)42)32(22-43)37(45)47)27-14-16-30(17-15-27)50-31-11-7-10-28(20-31)36(46)44-34(38(48)49-3)19-26-8-5-4-6-9-26/h4-18,20-21,34H,19,23H2,1-3H3,(H,44,46)/t34-/m0/s1
InChIKeyIGEOCFNKXSUPSP-UMSFTDKQSA-N
XLogP7.38
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate (CID 11657639) is methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)c1.
What is the InChIKey of methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate?
The InChIKey is IGEOCFNKXSUPSP-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H32F3N3O5/c1-24-12-13-29(25(2)18-24)23-45-35(21-33(39(40,41)42)32(22-43)37(45)47)27-14-16-30(17-15-27)50-31-11-7-10-28(20-31)36(46)44-34(38(48)49-3)19-26-8-5-4-6-9-26/h4-18,20-21,34H,19,23H2,1-3H3,(H,44,46)/t34-/m0/s1.
What are the key properties of methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate has a molecular weight of 679.70 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 11657639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).