N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide

C21H21F6N3O3S — CID 3722785

IUPACN-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F6N3O3S/c22-20(23,24)15-6-1-3-8-17(15)28-19(31)14-29-10-5-11-30(13-12-29)34(32,33)18-9-4-2-7-16(18)21(25,26)27/h1-4,6-9H,5,10-14H2,(H,28,31)
InChIKeyYXRJFNWGRMKBAY-UHFFFAOYSA-N
MW509.47 g/mol
LogP4.06
Rot. Bonds5

About N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide

N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide (PubChem CID 3722785) has the molecular formula C21H21F6N3O3S and a molecular weight of 509.47 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide
PubChem CID3722785
Molecular FormulaC21H21F6N3O3S
Molecular Weight509.47 g/mol
Exact Mass509.12
IUPAC NameN-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C21H21F6N3O3S/c22-20(23,24)15-6-1-3-8-17(15)28-19(31)14-29-10-5-11-30(13-12-29)34(32,33)18-9-4-2-7-16(18)21(25,26)27/h1-4,6-9H,5,10-14H2,(H,28,31)
InChIKeyYXRJFNWGRMKBAY-UHFFFAOYSA-N
XLogP4.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3674696
N-[(2R)-3-methylbutan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553864
N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8749052
2-[4-(2-adamantyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 22193948
2-[azepan-1-ylsulfonyl(methyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30287064
2-(4-piperidin-1-ylsulfonylimidazol-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 20949449
2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]-N-propylacetamide
CID 30963694
2-[4-[2-(2,5-difluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39777880
N-(2-methylpropyl)-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]acetamide
CID 9348957
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N-(2-fluorophenyl)acetamide
CID 8771312

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide (CID 3722785) is N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide?
The InChIKey is YXRJFNWGRMKBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O3S/c22-20(23,24)15-6-1-3-8-17(15)28-19(31)14-29-10-5-11-30(13-12-29)34(32,33)18-9-4-2-7-16(18)21(25,26)27/h1-4,6-9H,5,10-14H2,(H,28,31).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide?
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide has a molecular weight of 509.47 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3722785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).