4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide

C25H25F2N3O — CID 44528282

IUPAC4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H25F2N3O/c26-21-7-5-20(6-8-21)25(31)28-23-9-11-24(12-10-23)30-14-2-13-29(15-16-30)18-19-3-1-4-22(27)17-19/h1,3-12,17H,2,13-16,18H2,(H,28,31)
InChIKeyGJTNYRGTOFWUIX-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.93
Rot. Bonds5

About 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide

4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide (PubChem CID 44528282) has the molecular formula C25H25F2N3O and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
PubChem CID44528282
Molecular FormulaC25H25F2N3O
Molecular Weight421.49 g/mol
Exact Mass421.20
IUPAC Name4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H25F2N3O/c26-21-7-5-20(6-8-21)25(31)28-23-9-11-24(12-10-23)30-14-2-13-29(15-16-30)18-19-3-1-4-22(27)17-19/h1,3-12,17H,2,13-16,18H2,(H,28,31)
InChIKeyGJTNYRGTOFWUIX-UHFFFAOYSA-N
XLogP4.93
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
4-piperidin-1-yl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]benzamide
CID 131945744
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45481216
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
N-(3-fluorophenyl)-4-pyrrolidin-1-ylbenzamide
CID 110295195
4-fluoro-N-[4-(4-phenylpiperazin-1-yl)phenyl]benzamide
CID 112983940
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-2-methylpiperazin-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481254
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
4-fluoro-N-[4-(4-pyrrolidin-1-ylanilino)phenyl]benzamide
CID 112988761

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide (CID 44528282) is 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCCN(Cc3cccc(F)c3)CC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide?
The InChIKey is GJTNYRGTOFWUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O/c26-21-7-5-20(6-8-21)25(31)28-23-9-11-24(12-10-23)30-14-2-13-29(15-16-30)18-19-3-1-4-22(27)17-19/h1,3-12,17H,2,13-16,18H2,(H,28,31).
What are the key properties of 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide?
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide has a molecular weight of 421.49 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide is sourced from PubChem (CID 44528282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).