1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide

C18H25F3N6O4S — CID 19583718

IUPAC1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)Nc3cnn(COCC(F)(F)F)c3)C2)c(C)n1
InChIInChI=1S/C18H25F3N6O4S/c1-3-25-10-16(13(2)24-25)32(29,30)27-6-4-5-14(8-27)17(28)23-15-7-22-26(9-15)12-31-11-18(19,20)21/h7,9-10,14H,3-6,8,11-12H2,1-2H3,(H,23,28)
InChIKeyALLJHLZEUXIHAJ-UHFFFAOYSA-N
MW478.50 g/mol
LogP1.98
Rot. Bonds8

About 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide

1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide (PubChem CID 19583718) has the molecular formula C18H25F3N6O4S and a molecular weight of 478.50 g/mol. Its IUPAC name is 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide
PubChem CID19583718
Molecular FormulaC18H25F3N6O4S
Molecular Weight478.50 g/mol
Exact Mass478.16
IUPAC Name1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide
SMILESCCn1cc(S(=O)(=O)N2CCCC(C(=O)Nc3cnn(COCC(F)(F)F)c3)C2)c(C)n1
InChIInChI=1S/C18H25F3N6O4S/c1-3-25-10-16(13(2)24-25)32(29,30)27-6-4-5-14(8-27)17(28)23-15-7-22-26(9-15)12-31-11-18(19,20)21/h7,9-10,14H,3-6,8,11-12H2,1-2H3,(H,23,28)
InChIKeyALLJHLZEUXIHAJ-UHFFFAOYSA-N
XLogP1.98
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
The IUPAC name of 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide (CID 19583718) is 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide.
What is the SMILES notation for 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
The canonical SMILES for 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide is CCn1cc(S(=O)(=O)N2CCCC(C(=O)Nc3cnn(COCC(F)(F)F)c3)C2)c(C)n1.
What is the InChIKey of 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
The InChIKey is ALLJHLZEUXIHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O4S/c1-3-25-10-16(13(2)24-25)32(29,30)27-6-4-5-14(8-27)17(28)23-15-7-22-26(9-15)12-31-11-18(19,20)21/h7,9-10,14H,3-6,8,11-12H2,1-2H3,(H,23,28).
What are the key properties of 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide?
1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide has a molecular weight of 478.50 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 19583718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).