2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C27H26F3N9O3 — CID 71535698

IUPAC2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3cccc(Cn4nnc5ccccc54)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C27H26F3N9O3/c28-27(29,30)17-42-25(41)37-12-9-26(8-11-31,10-13-37)39-16-20(23(32)40)24(35-39)33-19-5-3-4-18(14-19)15-38-22-7-2-1-6-21(22)34-36-38/h1-7,14,16H,8-10,12-13,15,17H2,(H2,32,40)(H,33,35)
InChIKeySULJBGUANWBOTL-UHFFFAOYSA-N
MW581.56 g/mol
LogP3.92
Rot. Bonds8

About 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71535698) has the molecular formula C27H26F3N9O3 and a molecular weight of 581.56 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID71535698
Molecular FormulaC27H26F3N9O3
Molecular Weight581.56 g/mol
Exact Mass581.21
IUPAC Name2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESN#CCC1(n2cc(C(N)=O)c(Nc3cccc(Cn4nnc5ccccc54)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C27H26F3N9O3/c28-27(29,30)17-42-25(41)37-12-9-26(8-11-31,10-13-37)39-16-20(23(32)40)24(35-39)33-19-5-3-4-18(14-19)15-38-22-7-2-1-6-21(22)34-36-38/h1-7,14,16H,8-10,12-13,15,17H2,(H2,32,40)(H,33,35)
InChIKeySULJBGUANWBOTL-UHFFFAOYSA-N
XLogP3.92
TPSA156.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.56
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71535698) is 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3cccc(Cn4nnc5ccccc54)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is SULJBGUANWBOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O3/c28-27(29,30)17-42-25(41)37-12-9-26(8-11-31,10-13-37)39-16-20(23(32)40)24(35-39)33-19-5-3-4-18(14-19)15-38-22-7-2-1-6-21(22)34-36-38/h1-7,14,16H,8-10,12-13,15,17H2,(H2,32,40)(H,33,35).
What are the key properties of 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 581.56 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[3-[3-(benzotriazol-1-ylmethyl)anilino]-4-carbamoylpyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71535698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).