3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

C32H32F4N4O2 — CID 155060343

About 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide

3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 155060343) has the molecular formula C32H32F4N4O2 and a molecular weight of 580.63 g/mol. Its IUPAC name is 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 155060343
• Molecular Formula: C32H32F4N4O2
• Molecular Weight: 580.63 g/mol
• Exact Mass: 580.25
• IUPAC Name: 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: COc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1
• InChI: InChI=1S/C32H32F4N4O2/c1-42-27-38-14-22(15-39-27)21-3-2-4-24(13-21)40(26(41)30-17-31(33,18-30)19-30)20-28-7-10-29(11-8-28,12-9-28)25-6-5-23(16-37-25)32(34,35)36/h2-6,13-16H,7-12,17-20H2,1H3
• InChIKey: WJYGLVKQRRVTSV-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 68.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.63
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 155060343) is 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is COc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1.

What is the InChIKey of 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is WJYGLVKQRRVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F4N4O2/c1-42-27-38-14-22(15-39-27)21-3-2-4-24(13-21)40(26(41)30-17-31(33,18-30)19-30)20-28-7-10-29(11-8-28,12-9-28)25-6-5-23(16-37-25)32(34,35)36/h2-6,13-16H,7-12,17-20H2,1H3.

What are the key properties of 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide?

3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 580.63 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 155060343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).