3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide

C37H30F3N3O3 — CID 11621475

IUPAC3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(Cn2c(-c3ccc(Oc4cccc(C(=O)N[C@@H](C)c5ccccc5)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C37H30F3N3O3/c1-23-12-13-29(24(2)18-23)22-43-34(20-33(37(38,39)40)32(21-41)36(43)45)27-14-16-30(17-15-27)46-31-11-7-10-28(19-31)35(44)42-25(3)26-8-5-4-6-9-26/h4-20,25H,22H2,1-3H3,(H,42,44)/t25-/m0/s1
InChIKeyLWCOTPMBZGVTBB-VWLOTQADSA-N
MW621.66 g/mol
LogP8.35
Rot. Bonds8

About 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide

3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide (PubChem CID 11621475) has the molecular formula C37H30F3N3O3 and a molecular weight of 621.66 g/mol. Its IUPAC name is 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide.

Molecular Properties

Compound Name3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide
PubChem CID11621475
Molecular FormulaC37H30F3N3O3
Molecular Weight621.66 g/mol
Exact Mass621.22
IUPAC Name3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide
SMILESCc1ccc(Cn2c(-c3ccc(Oc4cccc(C(=O)N[C@@H](C)c5ccccc5)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1
InChIInChI=1S/C37H30F3N3O3/c1-23-12-13-29(24(2)18-23)22-43-34(20-33(37(38,39)40)32(21-41)36(43)45)27-14-16-30(17-15-27)46-31-11-7-10-28(19-31)35(44)42-25(3)26-8-5-4-6-9-26/h4-20,25H,22H2,1-3H3,(H,42,44)/t25-/m0/s1
InChIKeyLWCOTPMBZGVTBB-VWLOTQADSA-N
XLogP8.35
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide?
The IUPAC name of 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide (CID 11621475) is 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide.
What is the SMILES notation for 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide?
The canonical SMILES for 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide is Cc1ccc(Cn2c(-c3ccc(Oc4cccc(C(=O)N[C@@H](C)c5ccccc5)c4)cc3)cc(C(F)(F)F)c(C#N)c2=O)c(C)c1.
What is the InChIKey of 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide?
The InChIKey is LWCOTPMBZGVTBB-VWLOTQADSA-N. The full InChI is InChI=1S/C37H30F3N3O3/c1-23-12-13-29(24(2)18-23)22-43-34(20-33(37(38,39)40)32(21-41)36(43)45)27-14-16-30(17-15-27)46-31-11-7-10-28(19-31)35(44)42-25(3)26-8-5-4-6-9-26/h4-20,25H,22H2,1-3H3,(H,42,44)/t25-/m0/s1.
What are the key properties of 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide?
3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide has a molecular weight of 621.66 g/mol, XLogP of 8.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-cyano-1-[(2,4-dimethylphenyl)methyl]-6-oxo-4-(trifluoromethyl)-2-pyridinyl]phenoxy]-N-[(1S)-1-phenylethyl]benzamide is sourced from PubChem (CID 11621475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).