1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride

C27H26Cl4F3N5O2 — CID 173295587

About 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride

1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride (PubChem CID 173295587) has the molecular formula C27H26Cl4F3N5O2 and a molecular weight of 651.34 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride
• PubChem CID: 173295587
• Molecular Formula: C27H26Cl4F3N5O2
• Molecular Weight: 651.34 g/mol
• Exact Mass: 649.08
• IUPAC Name: 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride
• SMILES: Cl.Cl.Cl.O=C1CN(C(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c2cnc[nH]2)CCN1c1cccc(Cl)c1
• InChI: InChI=1S/C27H23ClF3N5O2.3ClH/c28-20-2-1-3-21(13-20)36-11-10-35(16-26(36)37)25(24-15-32-17-34-24)12-18-4-9-23(33-14-18)19-5-7-22(8-6-19)38-27(29,30)31;;;/h1-9,13-15,17,25H,10-12,16H2,(H,32,34);3*1H
• InChIKey: JQVMVVNVBKSQKN-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.34
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride?

The IUPAC name of 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride (CID 173295587) is 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride.

What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride?

The canonical SMILES for 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride is Cl.Cl.Cl.O=C1CN(C(Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)c2cnc[nH]2)CCN1c1cccc(Cl)c1.

What is the InChIKey of 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride?

The InChIKey is JQVMVVNVBKSQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O2.3ClH/c28-20-2-1-3-21(13-20)36-11-10-35(16-26(36)37)25(24-15-32-17-34-24)12-18-4-9-23(33-14-18)19-5-7-22(8-6-19)38-27(29,30)31;;;/h1-9,13-15,17,25H,10-12,16H2,(H,32,34);3*1H.

What are the key properties of 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride?

1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride has a molecular weight of 651.34 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-4-[1-(1H-imidazol-5-yl)-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]ethyl]piperazin-2-one;trihydrochloride is sourced from PubChem (CID 173295587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).