4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one

C21H30F3N3O3S — CID 112843927

IUPAC4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H30F3N3O3S/c22-21(23,24)19-8-6-18(7-9-19)17-25-10-4-11-26(15-14-25)20(28)5-3-16-31(29,30)27-12-1-2-13-27/h6-9H,1-5,10-17H2
InChIKeyQCBNPLURAFIIFY-UHFFFAOYSA-N
MW461.55 g/mol
LogP2.95
Rot. Bonds7

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

4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 112843927) has the molecular formula C21H30F3N3O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID112843927
Molecular FormulaC21H30F3N3O3S
Molecular Weight461.55 g/mol
Exact Mass461.20
IUPAC Name4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESO=C(CCCS(=O)(=O)N1CCCC1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H30F3N3O3S/c22-21(23,24)19-8-6-18(7-9-19)17-25-10-4-11-26(15-14-25)20(28)5-3-16-31(29,30)27-12-1-2-13-27/h6-9H,1-5,10-17H2
InChIKeyQCBNPLURAFIIFY-UHFFFAOYSA-N
XLogP2.95
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78876375
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893489
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
1-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]pyridin-2-one
CID 78840368
4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122021703
N-methyl-4-[3-oxo-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]benzenesulfonamide
CID 42572717

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one (CID 112843927) is 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one is O=C(CCCS(=O)(=O)N1CCCC1)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is QCBNPLURAFIIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O3S/c22-21(23,24)19-8-6-18(7-9-19)17-25-10-4-11-26(15-14-25)20(28)5-3-16-31(29,30)27-12-1-2-13-27/h6-9H,1-5,10-17H2.
What are the key properties of 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 461.55 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 112843927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).