N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C23H23F3N8O3 — CID 136626310

IUPACN-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cc2nc(-c3[nH]ncc3NC(=O)C3CCN(c4ncc(C(F)(F)F)cn4)CC3)[nH]c2cc1OC
InChIInChI=1S/C23H23F3N8O3/c1-36-17-7-14-15(8-18(17)37-2)31-20(30-14)19-16(11-29-33-19)32-21(35)12-3-5-34(6-4-12)22-27-9-13(10-28-22)23(24,25)26/h7-12H,3-6H2,1-2H3,(H,29,33)(H,30,31)(H,32,35)
InChIKeyRDYGBOOTKOEJRO-UHFFFAOYSA-N
MW516.48 g/mol
LogP3.63
Rot. Bonds6

About N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 136626310) has the molecular formula C23H23F3N8O3 and a molecular weight of 516.48 g/mol. Its IUPAC name is N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID136626310
Molecular FormulaC23H23F3N8O3
Molecular Weight516.48 g/mol
Exact Mass516.18
IUPAC NameN-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESCOc1cc2nc(-c3[nH]ncc3NC(=O)C3CCN(c4ncc(C(F)(F)F)cn4)CC3)[nH]c2cc1OC
InChIInChI=1S/C23H23F3N8O3/c1-36-17-7-14-15(8-18(17)37-2)31-20(30-14)19-16(11-29-33-19)32-21(35)12-3-5-34(6-4-12)22-27-9-13(10-28-22)23(24,25)26/h7-12H,3-6H2,1-2H3,(H,29,33)(H,30,31)(H,32,35)
InChIKeyRDYGBOOTKOEJRO-UHFFFAOYSA-N
XLogP3.63
TPSA133.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.48
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 136626310) is N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is COc1cc2nc(-c3[nH]ncc3NC(=O)C3CCN(c4ncc(C(F)(F)F)cn4)CC3)[nH]c2cc1OC.
What is the InChIKey of N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is RDYGBOOTKOEJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N8O3/c1-36-17-7-14-15(8-18(17)37-2)31-20(30-14)19-16(11-29-33-19)32-21(35)12-3-5-34(6-4-12)22-27-9-13(10-28-22)23(24,25)26/h7-12H,3-6H2,1-2H3,(H,29,33)(H,30,31)(H,32,35).
What are the key properties of N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 516.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,6-dimethoxy-1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 136626310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).