N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

C16H21F3N4O3S — CID 42913954

IUPACN-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21F3N4O3S/c17-16(18,19)12-1-2-14(20-9-12)23-6-4-22(5-7-23)10-15(24)21-13-3-8-27(25,26)11-13/h1-2,9,13H,3-8,10-11H2,(H,21,24)
InChIKeyAYCHANSEKNBHOM-UHFFFAOYSA-N
MW406.43 g/mol
LogP0.53
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (PubChem CID 42913954) has the molecular formula C16H21F3N4O3S and a molecular weight of 406.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
PubChem CID42913954
Molecular FormulaC16H21F3N4O3S
Molecular Weight406.43 g/mol
Exact Mass406.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C16H21F3N4O3S/c17-16(18,19)12-1-2-14(20-9-12)23-6-4-22(5-7-23)10-15(24)21-13-3-8-27(25,26)11-13/h1-2,9,13H,3-8,10-11H2,(H,21,24)
InChIKeyAYCHANSEKNBHOM-UHFFFAOYSA-N
XLogP0.53
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 31393085
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 41036765
N-methyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 51561809
N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 38522896
N-(1-adamantyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288391
N-butyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 9288574
1-(azepan-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78788182
2-(4-benzylpiperazin-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 30726667
N-prop-2-enyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]acetamide
CID 26652997
N-(prop-2-enylcarbamoyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 46802067
4-(4-phenylpiperazin-1-yl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]butanamide
CID 58577214

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide (CID 42913954) is N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
The InChIKey is AYCHANSEKNBHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3S/c17-16(18,19)12-1-2-14(20-9-12)23-6-4-22(5-7-23)10-15(24)21-13-3-8-27(25,26)11-13/h1-2,9,13H,3-8,10-11H2,(H,21,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide has a molecular weight of 406.43 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 42913954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).