N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C17H20F6N4O2 — CID 112825354

IUPACN-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F6N4O2/c1-11(28)24-12-3-4-14(13(9-12)17(21,22)23)25-15(29)27-6-2-5-26(7-8-27)10-16(18,19)20/h3-4,9H,2,5-8,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyVVQWJDADBJDPSK-UHFFFAOYSA-N
MW426.36 g/mol
LogP3.77
Rot. Bonds3

About N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 112825354) has the molecular formula C17H20F6N4O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID112825354
Molecular FormulaC17H20F6N4O2
Molecular Weight426.36 g/mol
Exact Mass426.15
IUPAC NameN-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCC(=O)Nc1ccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F6N4O2/c1-11(28)24-12-3-4-14(13(9-12)17(21,22)23)25-15(29)27-6-2-5-26(7-8-27)10-16(18,19)20/h3-4,9H,2,5-8,10H2,1H3,(H,24,28)(H,25,29)
InChIKeyVVQWJDADBJDPSK-UHFFFAOYSA-N
XLogP3.77
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 112824504
4-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 3861882
N-(4-aminophenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 62967404
N-[4-(pyrrolidine-1-carbonyl)-3-(trifluoromethyl)phenyl]acetamide
CID 139993358
N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 47456948
N-[4-chloro-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
CID 113105019
N-[4-amino-3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 79161006
N-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 79156712
4-(2,2,2-trifluoroethyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-diazepane-1-carboxamide
CID 78888469
4-(cyclopropanecarbonyl)-N-[3-fluoro-4-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxamide
CID 74246966
N-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 78890870
(2R)-N-[4-acetamido-2-(trifluoromethyl)phenyl]-2-aminopropanamide
CID 78973301

Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 112825354) is N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CC(=O)Nc1ccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is VVQWJDADBJDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F6N4O2/c1-11(28)24-12-3-4-14(13(9-12)17(21,22)23)25-15(29)27-6-2-5-26(7-8-27)10-16(18,19)20/h3-4,9H,2,5-8,10H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 426.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-2-(trifluoromethyl)phenyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 112825354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).