4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide

C14H20F3N5O2S — CID 47066725

IUPAC4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(=O)NCCSC(F)(F)F)CC2)cn1
InChIInChI=1S/C14H20F3N5O2S/c1-21-9-10(8-19-21)12(23)20-11-2-5-22(6-3-11)13(24)18-4-7-25-14(15,16)17/h8-9,11H,2-7H2,1H3,(H,18,24)(H,20,23)
InChIKeyLEFUYQAEJQXNGM-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.58
Rot. Bonds5

About 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide

4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide (PubChem CID 47066725) has the molecular formula C14H20F3N5O2S and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
PubChem CID47066725
Molecular FormulaC14H20F3N5O2S
Molecular Weight379.41 g/mol
Exact Mass379.13
IUPAC Name4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide
SMILESCn1cc(C(=O)NC2CCN(C(=O)NCCSC(F)(F)F)CC2)cn1
InChIInChI=1S/C14H20F3N5O2S/c1-21-9-10(8-19-21)12(23)20-11-2-5-22(6-3-11)13(24)18-4-7-25-14(15,16)17/h8-9,11H,2-7H2,1H3,(H,18,24)(H,20,23)
InChIKeyLEFUYQAEJQXNGM-UHFFFAOYSA-N
XLogP1.58
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide (CID 47066725) is 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide is Cn1cc(C(=O)NC2CCN(C(=O)NCCSC(F)(F)F)CC2)cn1.
What is the InChIKey of 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
The InChIKey is LEFUYQAEJQXNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N5O2S/c1-21-9-10(8-19-21)12(23)20-11-2-5-22(6-3-11)13(24)18-4-7-25-14(15,16)17/h8-9,11H,2-7H2,1H3,(H,18,24)(H,20,23).
What are the key properties of 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide?
4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide has a molecular weight of 379.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazole-4-carbonyl)amino]-N-[2-(trifluoromethylsulfanyl)ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 47066725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).