2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H20F6N6O5S — CID 89462389

IUPAC2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C21H20F6N6O5S/c22-20(23,24)12-38-18(35)32-9-6-19(5-8-28,7-10-32)33-11-15(16(29)34)17(31-33)30-13-1-3-14(4-2-13)39(36,37)21(25,26)27/h1-4,11H,5-7,9-10,12H2,(H2,29,34)(H,30,31)
InChIKeySSVGITDOQYSQIW-UHFFFAOYSA-N
MW582.48 g/mol
LogP3.42
Rot. Bonds7

About 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462389) has the molecular formula C21H20F6N6O5S and a molecular weight of 582.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID89462389
Molecular FormulaC21H20F6N6O5S
Molecular Weight582.48 g/mol
Exact Mass582.11
IUPAC Name2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C21H20F6N6O5S/c22-20(23,24)12-38-18(35)32-9-6-19(5-8-28,7-10-32)33-11-15(16(29)34)17(31-33)30-13-1-3-14(4-2-13)39(36,37)21(25,26)27/h1-4,11H,5-7,9-10,12H2,(H2,29,34)(H,30,31)
InChIKeySSVGITDOQYSQIW-UHFFFAOYSA-N
XLogP3.42
TPSA160.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.48
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462389) is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is SSVGITDOQYSQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N6O5S/c22-20(23,24)12-38-18(35)32-9-6-19(5-8-28,7-10-32)33-11-15(16(29)34)17(31-33)30-13-1-3-14(4-2-13)39(36,37)21(25,26)27/h1-4,11H,5-7,9-10,12H2,(H2,29,34)(H,30,31).
What are the key properties of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 582.48 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[4-(trifluoromethylsulfonyl)anilino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).