[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone

C27H27ClF2N2O3 — CID 92771345

About [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone

[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone (PubChem CID 92771345) has the molecular formula C27H27ClF2N2O3 and a molecular weight of 500.97 g/mol. Its IUPAC name is [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
• PubChem CID: 92771345
• Molecular Formula: C27H27ClF2N2O3
• Molecular Weight: 500.97 g/mol
• Exact Mass: 500.17
• IUPAC Name: [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
• SMILES: COc1cccc([C@@H](CN2CCN(C(=O)c3cc(F)ccc3F)CC2)OCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C27H27ClF2N2O3/c1-34-23-7-3-5-20(15-23)26(35-18-19-4-2-6-21(28)14-19)17-31-10-12-32(13-11-31)27(33)24-16-22(29)8-9-25(24)30/h2-9,14-16,26H,10-13,17-18H2,1H3/t26-/m1/s1
• InChIKey: XLIHGFFYWYSVCK-AREMUKBSSA-N
• XLogP: 5.34
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.97
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone?

The IUPAC name of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone (CID 92771345) is [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone.

What is the SMILES notation for [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone?

The canonical SMILES for [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone is COc1cccc([C@@H](CN2CCN(C(=O)c3cc(F)ccc3F)CC2)OCc2cccc(Cl)c2)c1.

What is the InChIKey of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone?

The InChIKey is XLIHGFFYWYSVCK-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27ClF2N2O3/c1-34-23-7-3-5-20(15-23)26(35-18-19-4-2-6-21(28)14-19)17-31-10-12-32(13-11-31)27(33)24-16-22(29)8-9-25(24)30/h2-9,14-16,26H,10-13,17-18H2,1H3/t26-/m1/s1.

What are the key properties of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone?

[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone has a molecular weight of 500.97 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone is sourced from PubChem (CID 92771345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).