1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide

C15H23F3N4O3S — CID 17022949

IUPAC1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H23F3N4O3S/c1-11-10-13(15(16,17)18)20-22(11)7-3-6-19-14(23)12-4-8-21(9-5-12)26(2,24)25/h10,12H,3-9H2,1-2H3,(H,19,23)
InChIKeyUDIGMARXXXKYOT-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.39
Rot. Bonds6

About 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide

1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 17022949) has the molecular formula C15H23F3N4O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide
PubChem CID17022949
Molecular FormulaC15H23F3N4O3S
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H23F3N4O3S/c1-11-10-13(15(16,17)18)20-22(11)7-3-6-19-14(23)12-4-8-21(9-5-12)26(2,24)25/h10,12H,3-9H2,1-2H3,(H,19,23)
InChIKeyUDIGMARXXXKYOT-UHFFFAOYSA-N
XLogP1.39
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide (CID 17022949) is 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is UDIGMARXXXKYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O3S/c1-11-10-13(15(16,17)18)20-22(11)7-3-6-19-14(23)12-4-8-21(9-5-12)26(2,24)25/h10,12H,3-9H2,1-2H3,(H,19,23).
What are the key properties of 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide?
1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 396.44 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 17022949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).