N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C13H22F3N3OS — CID 135225023

IUPACN-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC(S)N1CCC(NC(=O)N2CCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C13H22F3N3OS/c1-9(21)18-6-3-11(4-7-18)17-12(20)19-5-2-10(8-19)13(14,15)16/h9-11,21H,2-8H2,1H3,(H,17,20)
InChIKeyVAESSIKTOZMYTH-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.32
Rot. Bonds2

About N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide

N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 135225023) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID135225023
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC NameN-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC(S)N1CCC(NC(=O)N2CCC(C(F)(F)F)C2)CC1
InChIInChI=1S/C13H22F3N3OS/c1-9(21)18-6-3-11(4-7-18)17-12(20)19-5-2-10(8-19)13(14,15)16/h9-11,21H,2-8H2,1H3,(H,17,20)
InChIKeyVAESSIKTOZMYTH-UHFFFAOYSA-N
XLogP2.32
TPSA35.58 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 84585145
N-(1-methylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 124199411
N-(1-propan-2-ylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 126752752
N-(1-methylsulfanylpiperidin-4-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 138603736
3-fluoro-N-[1-(1-sulfanylethyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 138607865
6,6-difluoro-N-[(2R)-3-methylbutan-2-yl]-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167134990
N-[(2R)-butan-2-yl]-6,6-difluoro-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 167135416
3-[1-(2,2-Difluoroethyl)piperidin-4-yl]-1-methyl-1-(2-methylbutyl)urea
CID 56787677
1-(1-Methylpiperidin-4-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 60463454
4-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 60482027
2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 60482028
2-ethyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboxamide
CID 60482069

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 135225023) is N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CC(S)N1CCC(NC(=O)N2CCC(C(F)(F)F)C2)CC1.
What is the InChIKey of N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is VAESSIKTOZMYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c1-9(21)18-6-3-11(4-7-18)17-12(20)19-5-2-10(8-19)13(14,15)16/h9-11,21H,2-8H2,1H3,(H,17,20).
What are the key properties of N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-sulfanylethyl)piperidin-4-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 135225023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).