1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione

C21H23F3N2O2S — CID 78840154

IUPAC1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccs1
InChIInChI=1S/C21H23F3N2O2S/c22-21(23,24)17-6-4-16(5-7-17)15-25-10-2-11-26(13-12-25)20(28)9-8-18(27)19-3-1-14-29-19/h1,3-7,14H,2,8-13,15H2
InChIKeyNZYKDZFSCLYKBC-UHFFFAOYSA-N
MW424.49 g/mol
LogP4.46
Rot. Bonds6

About 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione

1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 78840154) has the molecular formula C21H23F3N2O2S and a molecular weight of 424.49 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID78840154
Molecular FormulaC21H23F3N2O2S
Molecular Weight424.49 g/mol
Exact Mass424.14
IUPAC Name1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccs1
InChIInChI=1S/C21H23F3N2O2S/c22-21(23,24)17-6-4-16(5-7-17)15-25-10-2-11-26(13-12-25)20(28)9-8-18(27)19-3-1-14-29-19/h1,3-7,14H,2,8-13,15H2
InChIKeyNZYKDZFSCLYKBC-UHFFFAOYSA-N
XLogP4.46
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione with MolForge

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Related Compounds

4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]butane-1,4-dione
CID 43003200
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 78788582
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46680214
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 112843927
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 112810429
1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione (CID 78840154) is 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is NZYKDZFSCLYKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2O2S/c22-21(23,24)17-6-4-16(5-7-17)15-25-10-2-11-26(13-12-25)20(28)9-8-18(27)19-3-1-14-29-19/h1,3-7,14H,2,8-13,15H2.
What are the key properties of 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione?
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 424.49 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 78840154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).