azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone

C30H35ClF3N3O3 — CID 175100297

About azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone

azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone (PubChem CID 175100297) has the molecular formula C30H35ClF3N3O3 and a molecular weight of 578.08 g/mol. Its IUPAC name is azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone
• PubChem CID: 175100297
• Molecular Formula: C30H35ClF3N3O3
• Molecular Weight: 578.08 g/mol
• Exact Mass: 577.23
• IUPAC Name: azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone
• SMILES: CC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2ccccc2)c(OCCOC)c1C.N
• InChI: InChI=1S/C30H32ClF3N2O3.H3N/c1-4-23-19-35(29(37)25-11-10-22(31)18-26(25)30(32,33)34)14-15-36(23)27-13-12-24(21-8-6-5-7-9-21)28(20(27)2)39-17-16-38-3;/h5-13,18,23H,4,14-17,19H2,1-3H3;1H3/t23-;/m1./s1
• InChIKey: VTPNMPQWVOVOAP-GNAFDRTKSA-N
• XLogP: 7.26
• TPSA: 77.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.08
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone?

The IUPAC name of azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone (CID 175100297) is azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone.

What is the SMILES notation for azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone?

The canonical SMILES for azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone is CC[C@@H]1CN(C(=O)c2ccc(Cl)cc2C(F)(F)F)CCN1c1ccc(-c2ccccc2)c(OCCOC)c1C.N.

What is the InChIKey of azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone?

The InChIKey is VTPNMPQWVOVOAP-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H32ClF3N2O3.H3N/c1-4-23-19-35(29(37)25-11-10-22(31)18-26(25)30(32,33)34)14-15-36(23)27-13-12-24(21-8-6-5-7-9-21)28(20(27)2)39-17-16-38-3;/h5-13,18,23H,4,14-17,19H2,1-3H3;1H3/t23-;/m1./s1.

What are the key properties of azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone?

azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone has a molecular weight of 578.08 g/mol, XLogP of 7.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[4-chloro-2-(trifluoromethyl)phenyl]-[(3R)-3-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-phenylphenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 175100297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).