7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

C33H39F3N4O — CID 136631813

About 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide

7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136631813) has the molecular formula C33H39F3N4O and a molecular weight of 564.70 g/mol. Its IUPAC name is 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 136631813
• Molecular Formula: C33H39F3N4O
• Molecular Weight: 564.70 g/mol
• Exact Mass: 564.31
• IUPAC Name: 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CC1(C)CC(c2ccccc2)Nc2c(C(=O)NC3(c4ccc(C(F)(F)F)cc4)C4CCCCC3CCCC4)cnn21
• InChI: InChI=1S/C33H39F3N4O/c1-31(2)20-28(22-10-4-3-5-11-22)38-29-27(21-37-40(29)31)30(41)39-32(25-16-18-26(19-17-25)33(34,35)36)23-12-6-7-13-24(32)15-9-8-14-23/h3-5,10-11,16-19,21,23-24,28,38H,6-9,12-15,20H2,1-2H3,(H,39,41)
• InChIKey: VXRJNXBUWGUMKK-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.70
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136631813) is 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1(C)CC(c2ccccc2)Nc2c(C(=O)NC3(c4ccc(C(F)(F)F)cc4)C4CCCCC3CCCC4)cnn21.

What is the InChIKey of 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is VXRJNXBUWGUMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O/c1-31(2)20-28(22-10-4-3-5-11-22)38-29-27(21-37-40(29)31)30(41)39-32(25-16-18-26(19-17-25)33(34,35)36)23-12-6-7-13-24(32)15-9-8-14-23/h3-5,10-11,16-19,21,23-24,28,38H,6-9,12-15,20H2,1-2H3,(H,39,41).

What are the key properties of 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide?

7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 564.70 g/mol, XLogP of 8.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-phenyl-N-[11-[4-(trifluoromethyl)phenyl]-11-bicyclo[4.4.1]undecanyl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136631813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).