[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C23H27F3N4O3S — CID 43019033

IUPAC[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H27F3N4O3S/c24-23(25,26)18-10-11-21(27-17-18)28-12-6-13-29(16-15-28)22(31)20-9-4-5-14-30(20)34(32,33)19-7-2-1-3-8-19/h1-3,7-8,10-11,17,20H,4-6,9,12-16H2
InChIKeyOPSCIYQMNCEECP-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.38
Rot. Bonds4

About [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 43019033) has the molecular formula C23H27F3N4O3S and a molecular weight of 496.56 g/mol. Its IUPAC name is [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID43019033
Molecular FormulaC23H27F3N4O3S
Molecular Weight496.56 g/mol
Exact Mass496.18
IUPAC Name[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C23H27F3N4O3S/c24-23(25,26)18-10-11-21(27-17-18)28-12-6-13-29(16-15-28)22(31)20-9-4-5-14-30(20)34(32,33)19-7-2-1-3-8-19/h1-3,7-8,10-11,17,20H,4-6,9,12-16H2
InChIKeyOPSCIYQMNCEECP-UHFFFAOYSA-N
XLogP3.38
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(benzenesulfonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 7221204
[4-[1-(benzenesulfonyl)piperidine-2-carbonyl]piperazin-1-yl]-cyclopentylmethanone
CID 55567553
[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46517348
N,N-dimethyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]piperidine-1-carboxamide
CID 55701768
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55478642
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
1-(benzenesulfonyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]piperidine-4-carboxamide
CID 55721130
[1-(benzenesulfonyl)pyrrolidin-2-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 42702670
N-cyclopropyl-4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 46628428
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
cis-(1S,2R)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 51673380

Frequently Asked Questions

What is the IUPAC name of [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 43019033) is [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(C1CCCCN1S(=O)(=O)c1ccccc1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OPSCIYQMNCEECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3S/c24-23(25,26)18-10-11-21(27-17-18)28-12-6-13-29(16-15-28)22(31)20-9-4-5-14-30(20)34(32,33)19-7-2-1-3-8-19/h1-3,7-8,10-11,17,20H,4-6,9,12-16H2.
What are the key properties of [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 496.56 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzenesulfonyl)piperidin-2-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 43019033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).