N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide

C17H23ClF3N3O — CID 75382245

IUPACN-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCN1CCCN(Cc2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H23ClF3N3O/c18-15-5-3-14(4-6-15)13-24-10-2-9-23(11-12-24)8-1-7-22-16(25)17(19,20)21/h3-6H,1-2,7-13H2,(H,22,25)
InChIKeyVSLTYDMVGDVADD-UHFFFAOYSA-N
MW377.84 g/mol
LogP2.92
Rot. Bonds6

About N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide

N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide (PubChem CID 75382245) has the molecular formula C17H23ClF3N3O and a molecular weight of 377.84 g/mol. Its IUPAC name is N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide
PubChem CID75382245
Molecular FormulaC17H23ClF3N3O
Molecular Weight377.84 g/mol
Exact Mass377.15
IUPAC NameN-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCN1CCCN(Cc2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C17H23ClF3N3O/c18-15-5-3-14(4-6-15)13-24-10-2-9-23(11-12-24)8-1-7-22-16(25)17(19,20)21/h3-6H,1-2,7-13H2,(H,22,25)
InChIKeyVSLTYDMVGDVADD-UHFFFAOYSA-N
XLogP2.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide (CID 75382245) is N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide is O=C(NCCCN1CCCN(Cc2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide?
The InChIKey is VSLTYDMVGDVADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClF3N3O/c18-15-5-3-14(4-6-15)13-24-10-2-9-23(11-12-24)8-1-7-22-16(25)17(19,20)21/h3-6H,1-2,7-13H2,(H,22,25).
What are the key properties of N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide?
N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide has a molecular weight of 377.84 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 75382245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).