N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide

C24H27F3N4O3 — CID 158447662

IUPACN-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)c2ccccc2)CC1
InChIInChI=1S/C24H27F3N4O3/c1-29-10-5-11-30(13-12-29)24(34)31(19-6-3-2-4-7-19)16-18-9-8-17(14-20(18)25)21(32)15-28-23(33)22(26)27/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,28,33)
InChIKeyZKXWEUZEMAAYJP-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.15
Rot. Bonds7

About N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide

N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 158447662) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide
PubChem CID158447662
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC NameN-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)c2ccccc2)CC1
InChIInChI=1S/C24H27F3N4O3/c1-29-10-5-11-30(13-12-29)24(34)31(19-6-3-2-4-7-19)16-18-9-8-17(14-20(18)25)21(32)15-28-23(33)22(26)27/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,28,33)
InChIKeyZKXWEUZEMAAYJP-UHFFFAOYSA-N
XLogP3.15
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 157138478
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 159569204
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-(2-methylphenyl)piperazine-1-carboxamide
CID 159840087
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(1-methylindazol-6-yl)piperidine-1-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(1-methylindazol-6-yl)piperidine-1-carboxamide
CID 158373017
methyl 3-fluoro-4-[(N-(4-methylpiperazine-1-carbonyl)-4-phenylanilino)methyl]benzoate
CID 140894666
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylthiomorpholine-4-carboxamide
CID 151893523
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 159504372
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)morpholine-4-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-N-(4-fluorophenyl)morpholine-4-carboxamide
CID 159497064
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-4-ethyl-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 157495310
N-[[2-fluoro-4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-methoxyphenyl)piperidine-1-carboxamide
CID 158288790
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide;N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]-4-ethyl-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 158318329
N-(4-chlorophenyl)-N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]morpholine-4-carboxamide;N-(4-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]morpholine-4-carboxamide
CID 160669247

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide (CID 158447662) is N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)N(Cc2ccc(C(=O)CNC(=O)C(F)F)cc2F)c2ccccc2)CC1.
What is the InChIKey of N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is ZKXWEUZEMAAYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-29-10-5-11-30(13-12-29)24(34)31(19-6-3-2-4-7-19)16-18-9-8-17(14-20(18)25)21(32)15-28-23(33)22(26)27/h2-4,6-9,14,22H,5,10-13,15-16H2,1H3,(H,28,33).
What are the key properties of N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide?
N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 476.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]-2-fluorophenyl]methyl]-4-methyl-N-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 158447662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).