1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide

C11H16F3N5O3S — CID 155946934

IUPAC1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H16F3N5O3S/c1-2-23(21,22)19-5-3-7(4-6-19)8(20)15-10-16-9(17-18-10)11(12,13)14/h7H,2-6H2,1H3,(H2,15,16,17,18,20)
InChIKeyIYRXJPBPGZUTBW-UHFFFAOYSA-N
MW355.34 g/mol
LogP0.82
Rot. Bonds4

About 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide

1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (PubChem CID 155946934) has the molecular formula C11H16F3N5O3S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
PubChem CID155946934
Molecular FormulaC11H16F3N5O3S
Molecular Weight355.34 g/mol
Exact Mass355.09
IUPAC Name1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide
SMILESCCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1
InChIInChI=1S/C11H16F3N5O3S/c1-2-23(21,22)19-5-3-7(4-6-19)8(20)15-10-16-9(17-18-10)11(12,13)14/h7H,2-6H2,1H3,(H2,15,16,17,18,20)
InChIKeyIYRXJPBPGZUTBW-UHFFFAOYSA-N
XLogP0.82
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The IUPAC name of 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide (CID 155946934) is 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is CCS(=O)(=O)N1CCC(C(=O)Nc2n[nH]c(C(F)(F)F)n2)CC1.
What is the InChIKey of 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
The InChIKey is IYRXJPBPGZUTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5O3S/c1-2-23(21,22)19-5-3-7(4-6-19)8(20)15-10-16-9(17-18-10)11(12,13)14/h7H,2-6H2,1H3,(H2,15,16,17,18,20).
What are the key properties of 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide?
1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide has a molecular weight of 355.34 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfonyl-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]piperidine-4-carboxamide is sourced from PubChem (CID 155946934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).