(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

C20H28F3N3O3S — CID 30893489

IUPAC(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C20H28F3N3O3S/c1-30(28,29)26-11-7-17(8-12-26)19(27)25-10-2-9-24(13-14-25)15-16-3-5-18(6-4-16)20(21,22)23/h3-6,17H,2,7-15H2,1H3
InChIKeyMHWZBYHHJGIBTK-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.41
Rot. Bonds4

About (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 30893489) has the molecular formula C20H28F3N3O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID30893489
Molecular FormulaC20H28F3N3O3S
Molecular Weight447.52 g/mol
Exact Mass447.18
IUPAC Name(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C20H28F3N3O3S/c1-30(28,29)26-11-7-17(8-12-26)19(27)25-10-2-9-24(13-14-25)15-16-3-5-18(6-4-16)20(21,22)23/h3-6,17H,2,7-15H2,1H3
InChIKeyMHWZBYHHJGIBTK-UHFFFAOYSA-N
XLogP2.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

N,N-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 78884393
(1-methylsulfonylpyrrolidin-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 55432841
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 17022662
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 112843927
[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110290644
cyclobutyl-[4-(1-methylsulfonylpiperidine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110799325
1-piperidin-1-ylsulfonyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 78843482
1,4-dioxan-2-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78866185
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
N-[1-cyclopentyl-2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]acetamide
CID 78829362

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 30893489) is (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is CS(=O)(=O)N1CCC(C(=O)N2CCCN(Cc3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is MHWZBYHHJGIBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O3S/c1-30(28,29)26-11-7-17(8-12-26)19(27)25-10-2-9-24(13-14-25)15-16-3-5-18(6-4-16)20(21,22)23/h3-6,17H,2,7-15H2,1H3.
What are the key properties of (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
(1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 447.52 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonylpiperidin-4-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 30893489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).