4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one

C21H25F3N2OS — CID 78840338

IUPAC4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCc1cccs1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F3N2OS/c22-21(23,24)18-9-7-17(8-10-18)16-25-11-3-12-26(14-13-25)20(27)6-1-4-19-5-2-15-28-19/h2,5,7-10,15H,1,3-4,6,11-14,16H2
InChIKeyJXVNOFGHIUJZLU-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.82
Rot. Bonds6

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

4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 78840338) has the molecular formula C21H25F3N2OS and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID78840338
Molecular FormulaC21H25F3N2OS
Molecular Weight410.51 g/mol
Exact Mass410.16
IUPAC Name4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCc1cccs1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H25F3N2OS/c22-21(23,24)18-9-7-17(8-10-18)16-25-11-3-12-26(14-13-25)20(27)6-1-4-19-5-2-15-28-19/h2,5,7-10,15H,1,3-4,6,11-14,16H2
InChIKeyJXVNOFGHIUJZLU-UHFFFAOYSA-N
XLogP4.82
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134009968
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
1-[4-[(2-methylpyrimidin-5-yl)methyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 139599528
4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 80665416
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
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-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 134017459
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368

Frequently Asked Questions

What is the IUPAC name of 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one (CID 78840338) is 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one is O=C(CCCc1cccs1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is JXVNOFGHIUJZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2OS/c22-21(23,24)18-9-7-17(8-10-18)16-25-11-3-12-26(14-13-25)20(27)6-1-4-19-5-2-15-28-19/h2,5,7-10,15H,1,3-4,6,11-14,16H2.
What are the key properties of 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 410.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 78840338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).