[(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C37H34F6N4O4 — CID 90654512

About [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 90654512) has the molecular formula C37H34F6N4O4 and a molecular weight of 712.69 g/mol. Its IUPAC name is [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 90654512
• Molecular Formula: C37H34F6N4O4
• Molecular Weight: 712.69 g/mol
• Exact Mass: 712.25
• IUPAC Name: [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
• InChI: InChI=1S/C37H34F6N4O4/c1-50-32-10-6-5-9-31(32)45-17-19-46(20-18-45)34(49)35(51-28-13-11-27(12-14-28)36(38,39)40)21-26(25-7-3-2-4-8-25)23-47(24-35)33(48)29-22-44-16-15-30(29)37(41,42)43/h2-16,22,26H,17-21,23-24H2,1H3/t26-,35-/m0/s1
• InChIKey: LSPICVFNSJPUEE-CYFIQEHSSA-N
• XLogP: 6.92
• TPSA: 75.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.69
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 90654512) is [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is COc1ccccc1N1CCN(C(=O)[C@]2(Oc3ccc(C(F)(F)F)cc3)C[C@H](c3ccccc3)CN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.

What is the InChIKey of [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is LSPICVFNSJPUEE-CYFIQEHSSA-N. The full InChI is InChI=1S/C37H34F6N4O4/c1-50-32-10-6-5-9-31(32)45-17-19-46(20-18-45)34(49)35(51-28-13-11-27(12-14-28)36(38,39)40)21-26(25-7-3-2-4-8-25)23-47(24-35)33(48)29-22-44-16-15-30(29)37(41,42)43/h2-16,22,26H,17-21,23-24H2,1H3/t26-,35-/m0/s1.

What are the key properties of [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 712.69 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-phenyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 90654512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).