[4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone

C32H34F4N2O4 — CID 71242781

About [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone

[4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (PubChem CID 71242781) has the molecular formula C32H34F4N2O4 and a molecular weight of 586.63 g/mol. Its IUPAC name is [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 71242781
• Molecular Formula: C32H34F4N2O4
• Molecular Weight: 586.63 g/mol
• Exact Mass: 586.25
• IUPAC Name: [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone
• SMILES: COc1ccc(CC2CCc3cc(CO)c(CO)cc3C2)cc1N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1
• InChI: InChI=1S/C32H34F4N2O4/c1-42-30-7-3-21(12-20-2-4-22-15-24(18-39)25(19-40)16-23(22)13-20)14-29(30)37-8-10-38(11-9-37)31(41)27-17-26(33)5-6-28(27)32(34,35)36/h3,5-7,14-17,20,39-40H,2,4,8-13,18-19H2,1H3
• InChIKey: AYYASUYREUHBLL-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 73.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone (CID 71242781) is [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is COc1ccc(CC2CCc3cc(CO)c(CO)cc3C2)cc1N1CCN(C(=O)c2cc(F)ccc2C(F)(F)F)CC1.

What is the InChIKey of [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

The InChIKey is AYYASUYREUHBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F4N2O4/c1-42-30-7-3-21(12-20-2-4-22-15-24(18-39)25(19-40)16-23(22)13-20)14-29(30)37-8-10-38(11-9-37)31(41)27-17-26(33)5-6-28(27)32(34,35)36/h3,5-7,14-17,20,39-40H,2,4,8-13,18-19H2,1H3.

What are the key properties of [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone?

[4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 586.63 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[[6,7-bis(hydroxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-2-methoxyphenyl]piperazin-1-yl]-[5-fluoro-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 71242781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).