[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate

C24H23F3N6O3 — CID 67266249

IUPAC[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCN1CC[C@@H](NC(=O)C(OC(=O)C(F)(F)F)n2cc3ccccc3n2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H23F3N6O3/c1-32-11-10-15(12-19(32)20-29-17-8-4-5-9-18(17)30-20)28-21(34)22(36-23(35)24(25,26)27)33-13-14-6-2-3-7-16(14)31-33/h2-9,13,15,19,22H,10-12H2,1H3,(H,28,34)(H,29,30)/t15-,19-,22?/m1/s1
InChIKeyNPANHEXLOXKOAL-VRQJEYPFSA-N
MW500.48 g/mol
LogP3.47
Rot. Bonds5

About [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate

[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 67266249) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID67266249
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
IUPAC Name[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESCN1CC[C@@H](NC(=O)C(OC(=O)C(F)(F)F)n2cc3ccccc3n2)C[C@@H]1c1nc2ccccc2[nH]1
InChIInChI=1S/C24H23F3N6O3/c1-32-11-10-15(12-19(32)20-29-17-8-4-5-9-18(17)30-20)28-21(34)22(36-23(35)24(25,26)27)33-13-14-6-2-3-7-16(14)31-33/h2-9,13,15,19,22H,10-12H2,1H3,(H,28,34)(H,29,30)/t15-,19-,22?/m1/s1
InChIKeyNPANHEXLOXKOAL-VRQJEYPFSA-N
XLogP3.47
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate (CID 67266249) is [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate is CN1CC[C@@H](NC(=O)C(OC(=O)C(F)(F)F)n2cc3ccccc3n2)C[C@@H]1c1nc2ccccc2[nH]1.
What is the InChIKey of [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is NPANHEXLOXKOAL-VRQJEYPFSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-32-11-10-15(12-19(32)20-29-17-8-4-5-9-18(17)30-20)28-21(34)22(36-23(35)24(25,26)27)33-13-14-6-2-3-7-16(14)31-33/h2-9,13,15,19,22H,10-12H2,1H3,(H,28,34)(H,29,30)/t15-,19-,22?/m1/s1.
What are the key properties of [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate?
[2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 500.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]amino]-1-indazol-2-yl-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67266249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).