[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C34H36F6N4O5 — CID 24964491

About [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24964491) has the molecular formula C34H36F6N4O5 and a molecular weight of 694.67 g/mol. Its IUPAC name is [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 24964491
• Molecular Formula: C34H36F6N4O5
• Molecular Weight: 694.67 g/mol
• Exact Mass: 694.26
• IUPAC Name: [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OC)CC1
• InChI: InChI=1S/C34H36F6N4O5/c1-3-7-29-32(48-23-10-12-24(13-11-23)49-34(38,39)40,15-6-17-44(29)30(45)25-22-41-16-14-26(25)33(35,36)37)31(46)43-20-18-42(19-21-43)27-8-4-5-9-28(27)47-2/h4-5,8-14,16,22,29H,3,6-7,15,17-21H2,1-2H3
• InChIKey: BXBBLFHHMVKSRB-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 84.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.67
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24964491) is [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1ccc(OC(F)(F)F)cc1)C(=O)N1CCN(c2ccccc2OC)CC1.

What is the InChIKey of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is BXBBLFHHMVKSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6N4O5/c1-3-7-29-32(48-23-10-12-24(13-11-23)49-34(38,39)40,15-6-17-44(29)30(45)25-22-41-16-14-26(25)33(35,36)37)31(46)43-20-18-42(19-21-43)27-8-4-5-9-28(27)47-2/h4-5,8-14,16,22,29H,3,6-7,15,17-21H2,1-2H3.

What are the key properties of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 694.67 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 24964491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).