N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide

C30H36FN3O — CID 44530075

IUPACN-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H36FN3O/c1-30(2,3)26-11-15-28(16-12-26)32-29(35)25-9-5-23(6-10-25)21-33-17-4-18-34(20-19-33)22-24-7-13-27(31)14-8-24/h5-16H,4,17-22H2,1-3H3,(H,32,35)
InChIKeyAHYMYFIKQULFPC-UHFFFAOYSA-N
MW473.64 g/mol
LogP6.08
Rot. Bonds6

About N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide

N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide (PubChem CID 44530075) has the molecular formula C30H36FN3O and a molecular weight of 473.64 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
PubChem CID44530075
Molecular FormulaC30H36FN3O
Molecular Weight473.64 g/mol
Exact Mass473.28
IUPAC NameN-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
SMILESCC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(Cc4ccc(F)cc4)CC3)cc2)cc1
InChIInChI=1S/C30H36FN3O/c1-30(2,3)26-11-15-28(16-12-26)32-29(35)25-9-5-23(6-10-25)21-33-17-4-18-34(20-19-33)22-24-7-13-27(31)14-8-24/h5-16H,4,17-22H2,1-3H3,(H,32,35)
InChIKeyAHYMYFIKQULFPC-UHFFFAOYSA-N
XLogP6.08
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
N-[4-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 3793854
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-(4-methylphenyl)benzamide
CID 42850972
N-(4-tert-butylphenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530064
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide
CID 44528282
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
tert-butyl 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methyl]-1,4-diazepane-1-carboxylate
CID 177335680
N-[4-(morpholin-4-ylmethyl)phenyl]-4-(trifluoromethyl)benzamide
CID 108731001

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide (CID 44530075) is N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide is CC(C)(C)c1ccc(NC(=O)c2ccc(CN3CCCN(Cc4ccc(F)cc4)CC3)cc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide?
The InChIKey is AHYMYFIKQULFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O/c1-30(2,3)26-11-15-28(16-12-26)32-29(35)25-9-5-23(6-10-25)21-33-17-4-18-34(20-19-33)22-24-7-13-27(31)14-8-24/h5-16H,4,17-22H2,1-3H3,(H,32,35).
What are the key properties of N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide?
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide has a molecular weight of 473.64 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide is sourced from PubChem (CID 44530075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).