N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide

C13H19F6N3O3S — CID 86966979

IUPACN-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)C1
InChIInChI=1S/C13H19F6N3O3S/c1-26(24,25)22-5-2-3-9(7-22)20-10(23)21-6-4-11(8-21,12(14,15)16)13(17,18)19/h9H,2-8H2,1H3,(H,20,23)
InChIKeyUPWJWAPSZHDIJD-UHFFFAOYSA-N
MW411.37 g/mol
LogP1.94
Rot. Bonds2

About N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide

N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 86966979) has the molecular formula C13H19F6N3O3S and a molecular weight of 411.37 g/mol. Its IUPAC name is N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID86966979
Molecular FormulaC13H19F6N3O3S
Molecular Weight411.37 g/mol
Exact Mass411.11
IUPAC NameN-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCS(=O)(=O)N1CCCC(NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)C1
InChIInChI=1S/C13H19F6N3O3S/c1-26(24,25)22-5-2-3-9(7-22)20-10(23)21-6-4-11(8-21,12(14,15)16)13(17,18)19/h9H,2-8H2,1H3,(H,20,23)
InChIKeyUPWJWAPSZHDIJD-UHFFFAOYSA-N
XLogP1.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide (CID 86966979) is N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide is CS(=O)(=O)N1CCCC(NC(=O)N2CCC(C(F)(F)F)(C(F)(F)F)C2)C1.
What is the InChIKey of N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is UPWJWAPSZHDIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F6N3O3S/c1-26(24,25)22-5-2-3-9(7-22)20-10(23)21-6-4-11(8-21,12(14,15)16)13(17,18)19/h9H,2-8H2,1H3,(H,20,23).
What are the key properties of N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide?
N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 411.37 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpiperidin-3-yl)-3,3-bis(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86966979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).