6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C32H28F3N5O3 — CID 59314439

About 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 59314439) has the molecular formula C32H28F3N5O3 and a molecular weight of 587.60 g/mol. Its IUPAC name is 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 59314439
• Molecular Formula: C32H28F3N5O3
• Molecular Weight: 587.60 g/mol
• Exact Mass: 587.21
• IUPAC Name: 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)C(C)(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C32H28F3N5O3/c1-19-17-40(18-37-19)23-14-21(32(33,34)35)13-22(15-23)38-29(41)27-7-5-6-20-12-24(8-9-26(20)27)43-25-10-11-36-28(16-25)39-30(42)31(2,3)4/h5-18H,1-4H3,(H,38,41)(H,36,39,42)
• InChIKey: HYDNMGAOOCYKGI-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.60
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The IUPAC name of 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 59314439) is 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

What is the SMILES notation for 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The canonical SMILES for 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is Cc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5ccnc(NC(=O)C(C)(C)C)c5)ccc34)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The InChIKey is HYDNMGAOOCYKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O3/c1-19-17-40(18-37-19)23-14-21(32(33,34)35)13-22(15-23)38-29(41)27-7-5-6-20-12-24(8-9-26(20)27)43-25-10-11-36-28(16-25)39-30(42)31(2,3)4/h5-18H,1-4H3,(H,38,41)(H,36,39,42).

What are the key properties of 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 587.60 g/mol, XLogP of 7.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(2,2-dimethylpropanoylamino)-4-pyridinyl]oxy]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 59314439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).