1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

C20H29F3N4O — CID 55412875

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC1CCCC(C)N1C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H29F3N4O/c1-15-5-3-6-16(2)27(15)19(28)14-25-9-4-10-26(12-11-25)18-8-7-17(13-24-18)20(21,22)23/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3
InChIKeyGEXAYAUBZIWJRO-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.40
Rot. Bonds3

About 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 55412875) has the molecular formula C20H29F3N4O and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID55412875
Molecular FormulaC20H29F3N4O
Molecular Weight398.47 g/mol
Exact Mass398.23
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC1CCCC(C)N1C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C20H29F3N4O/c1-15-5-3-6-16(2)27(15)19(28)14-25-9-4-10-26(12-11-25)18-8-7-17(13-24-18)20(21,22)23/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3
InChIKeyGEXAYAUBZIWJRO-UHFFFAOYSA-N
XLogP3.40
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N,N-di(propan-2-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 55412772
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 9288306
N-[(4-methylphenyl)methyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 27122855
N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26653251
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187
1-[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]imidazolidin-2-one
CID 9288360
3-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 38559713
N-(2,3-dichlorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652873
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 78796902

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 55412875) is 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is CC1CCCC(C)N1C(=O)CN1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is GEXAYAUBZIWJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O/c1-15-5-3-6-16(2)27(15)19(28)14-25-9-4-10-26(12-11-25)18-8-7-17(13-24-18)20(21,22)23/h7-8,13,15-16H,3-6,9-12,14H2,1-2H3.
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 398.47 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 55412875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).