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

C35H32F3N3O5 — CID 11570926

IUPACmethyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)c1)C(C)C
InChIInChI=1S/C35H32F3N3O5/c1-20(2)31(34(44)45-5)40-32(42)24-7-6-8-27(16-24)46-26-13-11-23(12-14-26)30-17-29(35(36,37)38)28(18-39)33(43)41(30)19-25-10-9-21(3)15-22(25)4/h6-17,20,31H,19H2,1-5H3,(H,40,42)/t31-/m1/s1
InChIKeyCTRAOTAAHVTWGT-WJOKGBTCSA-N
MW631.65 g/mol
LogP6.79
Rot. Bonds9

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

methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate (PubChem CID 11570926) has the molecular formula C35H32F3N3O5 and a molecular weight of 631.65 g/mol. Its IUPAC name is methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate
PubChem CID11570926
Molecular FormulaC35H32F3N3O5
Molecular Weight631.65 g/mol
Exact Mass631.23
IUPAC Namemethyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NC(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)c1)C(C)C
InChIInChI=1S/C35H32F3N3O5/c1-20(2)31(34(44)45-5)40-32(42)24-7-6-8-27(16-24)46-26-13-11-23(12-14-26)30-17-29(35(36,37)38)28(18-39)33(43)41(30)19-25-10-9-21(3)15-22(25)4/h6-17,20,31H,19H2,1-5H3,(H,40,42)/t31-/m1/s1
InChIKeyCTRAOTAAHVTWGT-WJOKGBTCSA-N
XLogP6.79
TPSA110.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate (CID 11570926) is methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate is COC(=O)[C@H](NC(=O)c1cccc(Oc2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(C)cc3C)cc2)c1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate?
The InChIKey is CTRAOTAAHVTWGT-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H32F3N3O5/c1-20(2)31(34(44)45-5)40-32(42)24-7-6-8-27(16-24)46-26-13-11-23(12-14-26)30-17-29(35(36,37)38)28(18-39)33(43)41(30)19-25-10-9-21(3)15-22(25)4/h6-17,20,31H,19H2,1-5H3,(H,40,42)/t31-/m1/s1.
What are the key properties of methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate?
methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate has a molecular weight of 631.65 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 11570926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).