6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C28H30F3N5O2 — CID 155884126

IUPAC6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2c1nc(C1=C(C)NC3C(c4ccccc4)C(C(F)(F)F)NN3C1=O)n2C1CCCCC1
InChIInChI=1S/C28H30F3N5O2/c1-16-21(25-33-23-19(14-9-15-20(23)38-2)35(25)18-12-7-4-8-13-18)27(37)36-26(32-16)22(17-10-5-3-6-11-17)24(34-36)28(29,30)31/h3,5-6,9-11,14-15,18,22,24,26,32,34H,4,7-8,12-13H2,1-2H3
InChIKeyUWGZDICOKFUPRX-UHFFFAOYSA-N
MW525.58 g/mol
LogP5.27
Rot. Bonds4

About 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884126) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID155884126
Molecular FormulaC28H30F3N5O2
Molecular Weight525.58 g/mol
Exact Mass525.24
IUPAC Name6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cccc2c1nc(C1=C(C)NC3C(c4ccccc4)C(C(F)(F)F)NN3C1=O)n2C1CCCCC1
InChIInChI=1S/C28H30F3N5O2/c1-16-21(25-33-23-19(14-9-15-20(23)38-2)35(25)18-12-7-4-8-13-18)27(37)36-26(32-16)22(17-10-5-3-6-11-17)24(34-36)28(29,30)31/h3,5-6,9-11,14-15,18,22,24,26,32,34H,4,7-8,12-13H2,1-2H3
InChIKeyUWGZDICOKFUPRX-UHFFFAOYSA-N
XLogP5.27
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.58
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884126) is 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1cccc2c1nc(C1=C(C)NC3C(c4ccccc4)C(C(F)(F)F)NN3C1=O)n2C1CCCCC1.
What is the InChIKey of 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is UWGZDICOKFUPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-16-21(25-33-23-19(14-9-15-20(23)38-2)35(25)18-12-7-4-8-13-18)27(37)36-26(32-16)22(17-10-5-3-6-11-17)24(34-36)28(29,30)31/h3,5-6,9-11,14-15,18,22,24,26,32,34H,4,7-8,12-13H2,1-2H3.
What are the key properties of 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 525.58 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexyl-4-methoxybenzimidazol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).