2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole

C22H22F3N7 — CID 135985537

IUPAC2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2nc3ccccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N7/c1-14-12-31(8-9-32(14)19-7-6-16(11-26-19)22(23,24)25)13-15-10-27-30-20(15)21-28-17-4-2-3-5-18(17)29-21/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,30)(H,28,29)/t14-/m1/s1
InChIKeyQKIDRFVHIHASDW-CQSZACIVSA-N
MW441.46 g/mol
LogP4.08
Rot. Bonds4

About 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole

2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole (PubChem CID 135985537) has the molecular formula C22H22F3N7 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole
PubChem CID135985537
Molecular FormulaC22H22F3N7
Molecular Weight441.46 g/mol
Exact Mass441.19
IUPAC Name2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole
SMILESC[C@@H]1CN(Cc2cn[nH]c2-c2nc3ccccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H22F3N7/c1-14-12-31(8-9-32(14)19-7-6-16(11-26-19)22(23,24)25)13-15-10-27-30-20(15)21-28-17-4-2-3-5-18(17)29-21/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,30)(H,28,29)/t14-/m1/s1
InChIKeyQKIDRFVHIHASDW-CQSZACIVSA-N
XLogP4.08
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The IUPAC name of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole (CID 135985537) is 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The canonical SMILES for 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole is C[C@@H]1CN(Cc2cn[nH]c2-c2nc3ccccc3[nH]2)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
The InChIKey is QKIDRFVHIHASDW-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N7/c1-14-12-31(8-9-32(14)19-7-6-16(11-26-19)22(23,24)25)13-15-10-27-30-20(15)21-28-17-4-2-3-5-18(17)29-21/h2-7,10-11,14H,8-9,12-13H2,1H3,(H,27,30)(H,28,29)/t14-/m1/s1.
What are the key properties of 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole?
2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole has a molecular weight of 441.46 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]-1H-pyrazol-5-yl]-1H-benzimidazole is sourced from PubChem (CID 135985537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).