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

C32H31F6N3O4 — CID 59648057

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

[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 59648057) has the molecular formula C32H31F6N3O4 and a molecular weight of 635.61 g/mol. Its IUPAC name is [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 59648057
• Molecular Formula: C32H31F6N3O4
• Molecular Weight: 635.61 g/mol
• Exact Mass: 635.22
• IUPAC Name: [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1
• InChI: InChI=1S/C32H31F6N3O4/c1-44-27-10-5-4-9-26(27)39-17-19-40(20-18-39)29(43)30(45-23-13-11-22(12-14-23)31(33,34)35)15-6-16-41(21-30)28(42)24-7-2-3-8-25(24)32(36,37)38/h2-5,7-14H,6,15-21H2,1H3
• InChIKey: JIRFDEIEEJTHDY-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 62.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.61
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 59648057) is [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

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

The canonical SMILES for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3ccccc3C(F)(F)F)C2)CC1.

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

The InChIKey is JIRFDEIEEJTHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F6N3O4/c1-44-27-10-5-4-9-26(27)39-17-19-40(20-18-39)29(43)30(45-23-13-11-22(12-14-23)31(33,34)35)15-6-16-41(21-30)28(42)24-7-2-3-8-25(24)32(36,37)38/h2-5,7-14H,6,15-21H2,1H3.

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

[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 635.61 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 59648057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).