2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride

C30H35Cl2F3N2O2 — CID 10257699

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride (PubChem CID 10257699) has the molecular formula C30H35Cl2F3N2O2 and a molecular weight of 583.52 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride
• PubChem CID: 10257699
• Molecular Formula: C30H35Cl2F3N2O2
• Molecular Weight: 583.52 g/mol
• Exact Mass: 582.20
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride
• SMILES: CCNC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C[C@@H](C)c2ccccc2)c1.Cl
• InChI: InChI=1S/C30H34ClF3N2O2.ClH/c1-3-35-28(37)19-23-10-7-14-26(18-23)38-17-9-16-36(20-22(2)24-11-5-4-6-12-24)21-25-13-8-15-27(29(25)31)30(32,33)34;/h4-8,10-15,18,22H,3,9,16-17,19-21H2,1-2H3,(H,35,37);1H/t22-;/m1./s1
• InChIKey: DNOZTEBEJOVWNQ-VZYDHVRKSA-N
• XLogP: 7.53
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride (CID 10257699) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride is CCNC(=O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)C[C@@H](C)c2ccccc2)c1.Cl.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride?

The InChIKey is DNOZTEBEJOVWNQ-VZYDHVRKSA-N. The full InChI is InChI=1S/C30H34ClF3N2O2.ClH/c1-3-35-28(37)19-23-10-7-14-26(18-23)38-17-9-16-36(20-22(2)24-11-5-4-6-12-24)21-25-13-8-15-27(29(25)31)30(32,33)34;/h4-8,10-15,18,22H,3,9,16-17,19-21H2,1-2H3,(H,35,37);1H/t22-;/m1./s1.

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride has a molecular weight of 583.52 g/mol, XLogP of 7.53, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[(2S)-2-phenylpropyl]amino]propoxy]phenyl]-N-ethylacetamide;hydrochloride is sourced from PubChem (CID 10257699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).