N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide

C20H27F3N2O3S — CID 124823907

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCCC[C@H]1c1ccc(C(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27F3N2O3S/c1-2-25(17-10-12-29(27,28)14-17)19(26)13-24-11-4-3-5-18(24)15-6-8-16(9-7-15)20(21,22)23/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyDBXBRKMXIWGCOG-ROUUACIJSA-N
MW432.51 g/mol
LogP3.27
Rot. Bonds5

About N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide

N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide (PubChem CID 124823907) has the molecular formula C20H27F3N2O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
PubChem CID124823907
Molecular FormulaC20H27F3N2O3S
Molecular Weight432.51 g/mol
Exact Mass432.17
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide
SMILESCCN(C(=O)CN1CCCC[C@H]1c1ccc(C(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27F3N2O3S/c1-2-25(17-10-12-29(27,28)14-17)19(26)13-24-11-4-3-5-18(24)15-6-8-16(9-7-15)20(21,22)23/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyDBXBRKMXIWGCOG-ROUUACIJSA-N
XLogP3.27
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
CID 51673209
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-N-methylacetamide
CID 124811995
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 56829006
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 98765175
2-(4-cyclopentylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 128927537
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]acetamide
CID 55409034
2-[2-chloro-5-(trifluoromethyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 109003548
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7610071
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 25355362
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methyl-4-(4-methylphenyl)pentanamide
CID 110297646

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide (CID 124823907) is N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide is CCN(C(=O)CN1CCCC[C@H]1c1ccc(C(F)(F)F)cc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
The InChIKey is DBXBRKMXIWGCOG-ROUUACIJSA-N. The full InChI is InChI=1S/C20H27F3N2O3S/c1-2-25(17-10-12-29(27,28)14-17)19(26)13-24-11-4-3-5-18(24)15-6-8-16(9-7-15)20(21,22)23/h6-9,17-18H,2-5,10-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide has a molecular weight of 432.51 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(2S)-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]acetamide is sourced from PubChem (CID 124823907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).