1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide

C13H22F3N3OS — CID 106428202

IUPAC1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCCN1C1CCNCC1
InChIInChI=1S/C13H22F3N3OS/c14-13(15,16)21-9-7-18-12(20)11-2-1-8-19(11)10-3-5-17-6-4-10/h10-11,17H,1-9H2,(H,18,20)
InChIKeyHNLOWONIGFGCMB-UHFFFAOYSA-N
MW325.40 g/mol
LogP1.57
Rot. Bonds5

About 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide

1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 106428202) has the molecular formula C13H22F3N3OS and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID106428202
Molecular FormulaC13H22F3N3OS
Molecular Weight325.40 g/mol
Exact Mass325.14
IUPAC Name1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide
SMILESO=C(NCCSC(F)(F)F)C1CCCN1C1CCNCC1
InChIInChI=1S/C13H22F3N3OS/c14-13(15,16)21-9-7-18-12(20)11-2-1-8-19(11)10-3-5-17-6-4-10/h10-11,17H,1-9H2,(H,18,20)
InChIKeyHNLOWONIGFGCMB-UHFFFAOYSA-N
XLogP1.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide (CID 106428202) is 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide is O=C(NCCSC(F)(F)F)C1CCCN1C1CCNCC1.
What is the InChIKey of 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HNLOWONIGFGCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3N3OS/c14-13(15,16)21-9-7-18-12(20)11-2-1-8-19(11)10-3-5-17-6-4-10/h10-11,17H,1-9H2,(H,18,20).
What are the key properties of 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide?
1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 325.40 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-4-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 106428202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).