(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

C31H28Cl2F3N5O — CID 136833633

About (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 136833633) has the molecular formula C31H28Cl2F3N5O and a molecular weight of 614.50 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 136833633
• Molecular Formula: C31H28Cl2F3N5O
• Molecular Weight: 614.50 g/mol
• Exact Mass: 613.16
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C31H28Cl2F3N5O/c32-23-12-11-22(17-24(23)33)25-18-27(31(34,35)36)41-28(37-25)19-26(38-41)30(42)40-15-13-39(14-16-40)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,25,27,29,37H,13-16,18H2/t25-,27-/m0/s1
• InChIKey: FTRAAJXBEKTOQE-BDYUSTAISA-N
• XLogP: 7.40
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.50
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 136833633) is (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is O=C(c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(Cl)c(Cl)c1)N2)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The InChIKey is FTRAAJXBEKTOQE-BDYUSTAISA-N. The full InChI is InChI=1S/C31H28Cl2F3N5O/c32-23-12-11-22(17-24(23)33)25-18-27(31(34,35)36)41-28(37-25)19-26(38-41)30(42)40-15-13-39(14-16-40)29(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,17,19,25,27,29,37H,13-16,18H2/t25-,27-/m0/s1.

What are the key properties of (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 614.50 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 136833633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).