6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine

C32H27F3N6 — CID 68754611

IUPAC6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1ccc2nc(C3CCN(Cc4ccc(-c5nc6ccnn6cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C32H27F3N6/c33-32(34,35)25-10-11-27-28(18-25)38-31(37-27)24-13-16-40(17-14-24)19-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)20-41-29(39-30)12-15-36-41/h1-12,15,18,20,24H,13-14,16-17,19H2,(H,37,38)
InChIKeyFMMWMJJSOQLEJW-UHFFFAOYSA-N
MW552.60 g/mol
LogP7.34
Rot. Bonds5

About 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine

6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine (PubChem CID 68754611) has the molecular formula C32H27F3N6 and a molecular weight of 552.60 g/mol. Its IUPAC name is 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine
PubChem CID68754611
Molecular FormulaC32H27F3N6
Molecular Weight552.60 g/mol
Exact Mass552.22
IUPAC Name6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine
SMILESFC(F)(F)c1ccc2nc(C3CCN(Cc4ccc(-c5nc6ccnn6cc5-c5ccccc5)cc4)CC3)[nH]c2c1
InChIInChI=1S/C32H27F3N6/c33-32(34,35)25-10-11-27-28(18-25)38-31(37-27)24-13-16-40(17-14-24)19-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)20-41-29(39-30)12-15-36-41/h1-12,15,18,20,24H,13-14,16-17,19H2,(H,37,38)
InChIKeyFMMWMJJSOQLEJW-UHFFFAOYSA-N
XLogP7.34
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine (CID 68754611) is 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine is FC(F)(F)c1ccc2nc(C3CCN(Cc4ccc(-c5nc6ccnn6cc5-c5ccccc5)cc4)CC3)[nH]c2c1.
What is the InChIKey of 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is FMMWMJJSOQLEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N6/c33-32(34,35)25-10-11-27-28(18-25)38-31(37-27)24-13-16-40(17-14-24)19-21-6-8-23(9-7-21)30-26(22-4-2-1-3-5-22)20-41-29(39-30)12-15-36-41/h1-12,15,18,20,24H,13-14,16-17,19H2,(H,37,38).
What are the key properties of 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine?
6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 552.60 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-5-[4-[[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]piperidin-1-yl]methyl]phenyl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 68754611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).