N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C27H26F3N3O4 — CID 167353170

About N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 167353170) has the molecular formula C27H26F3N3O4 and a molecular weight of 513.52 g/mol. Its IUPAC name is N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 167353170
• Molecular Formula: C27H26F3N3O4
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.19
• IUPAC Name: N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc([C@]23CCOC[C@H]2C3)c1
• InChI: InChI=1S/C27H26F3N3O4/c1-16-2-3-20(32-25(35)17-4-6-31-23(10-17)27(28,29)30)13-21(16)18-11-22(33-24(12-18)37-9-7-34)26-5-8-36-15-19(26)14-26/h2-4,6,10-13,19,34H,5,7-9,14-15H2,1H3,(H,32,35)/t19-,26+/m1/s1
• InChIKey: OXAURCGOLJIUHA-BCHFMIIMSA-N
• XLogP: 4.77
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 167353170) is N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc([C@]23CCOC[C@H]2C3)c1.

What is the InChIKey of N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is OXAURCGOLJIUHA-BCHFMIIMSA-N. The full InChI is InChI=1S/C27H26F3N3O4/c1-16-2-3-20(32-25(35)17-4-6-31-23(10-17)27(28,29)30)13-21(16)18-11-22(33-24(12-18)37-9-7-34)26-5-8-36-15-19(26)14-26/h2-4,6,10-13,19,34H,5,7-9,14-15H2,1H3,(H,32,35)/t19-,26+/m1/s1.

What are the key properties of N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 513.52 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(2-hydroxyethoxy)-6-[(1S,6R)-3-oxabicyclo[4.1.0]heptan-6-yl]-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 167353170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).