N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

C16H21F2N3O2 — CID 74224714

IUPACN-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)C(F)F)CC2)cc1
InChIInChI=1S/C16H21F2N3O2/c1-12(22)19-14-5-3-13(4-6-14)11-20-7-2-8-21(10-9-20)16(23)15(17)18/h3-6,15H,2,7-11H2,1H3,(H,19,22)
InChIKeyVGDFFDUBRRCNSU-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.94
Rot. Bonds4

About N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide

N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 74224714) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID74224714
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC NameN-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)C(F)F)CC2)cc1
InChIInChI=1S/C16H21F2N3O2/c1-12(22)19-14-5-3-13(4-6-14)11-20-7-2-8-21(10-9-20)16(23)15(17)18/h3-6,15H,2,7-11H2,1H3,(H,19,22)
InChIKeyVGDFFDUBRRCNSU-UHFFFAOYSA-N
XLogP1.94
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 3793854
2,2-difluoro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 103602575
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 103515239
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
N-[4-[[4-(1-benzoylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3817054
N-(4-chlorophenyl)-4-(2,2-difluoroacetyl)-1,4-diazepane-1-carboxamide
CID 99841434
N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23855891
N-[4-[[4-[(4-bromo-2-chlorophenyl)carbamothioyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23825392
N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3671639
N-[1-cyclopentyl-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]acetamide
CID 78829362
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 74224714) is N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCN(C(=O)C(F)F)CC2)cc1.
What is the InChIKey of N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is VGDFFDUBRRCNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c1-12(22)19-14-5-3-13(4-6-14)11-20-7-2-8-21(10-9-20)16(23)15(17)18/h3-6,15H,2,7-11H2,1H3,(H,19,22).
What are the key properties of N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 325.36 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 74224714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).