2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

C19H19BrF3N3O2S — CID 74227809

IUPAC2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=O)c2ccc(Br)s2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19BrF3N3O2S/c20-16-7-6-15(29-16)18(28)26-9-3-8-25(10-11-26)12-17(27)24-14-5-2-1-4-13(14)19(21,22)23/h1-2,4-7H,3,8-12H2,(H,24,27)
InChIKeyUBMQUSUHDSHKDE-UHFFFAOYSA-N
MW490.35 g/mol
LogP4.32
Rot. Bonds4

About 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide

2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 74227809) has the molecular formula C19H19BrF3N3O2S and a molecular weight of 490.35 g/mol. Its IUPAC name is 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID74227809
Molecular FormulaC19H19BrF3N3O2S
Molecular Weight490.35 g/mol
Exact Mass489.03
IUPAC Name2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1CCCN(C(=O)c2ccc(Br)s2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H19BrF3N3O2S/c20-16-7-6-15(29-16)18(28)26-9-3-8-25(10-11-26)12-17(27)24-14-5-2-1-4-13(14)19(21,22)23/h1-2,4-7H,3,8-12H2,(H,24,27)
InChIKeyUBMQUSUHDSHKDE-UHFFFAOYSA-N
XLogP4.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(5-pyridin-2-ylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3697380
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
N-[2-(trifluoromethyl)phenyl]-2-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 5165836
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 32753939
2-[4-(cyclooctylcarbamothioyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3670383
2-[4-[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 39760038
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30501843
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429563
2-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 30963766
2-[4-(1-phenylpyrazole-4-carbonyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24547588

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide (CID 74227809) is 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(CN1CCCN(C(=O)c2ccc(Br)s2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is UBMQUSUHDSHKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrF3N3O2S/c20-16-7-6-15(29-16)18(28)26-9-3-8-25(10-11-26)12-17(27)24-14-5-2-1-4-13(14)19(21,22)23/h1-2,4-7H,3,8-12H2,(H,24,27).
What are the key properties of 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 490.35 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 74227809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).