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

C29H28F3N5OS — CID 1038301

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

(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1038301) has the molecular formula C29H28F3N5OS and a molecular weight of 551.64 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• PubChem CID: 1038301
• Molecular Formula: C29H28F3N5OS
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.20
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
• SMILES: O=C(c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C29H28F3N5OS/c30-29(31,32)25-18-23(24-12-7-17-39-24)34-27-22(19-33-37(25)27)28(38)36-15-13-35(14-16-36)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,19,23,25-26,34H,13-16,18H2/t23-,25+/m0/s1
• InChIKey: LKEZUIPKVRSZDM-UKILVPOCSA-N
• XLogP: 6.15
• TPSA: 53.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1038301) is (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

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

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1N[C@H](c1cccs1)C[C@@H]2C(F)(F)F)N1CCN(C(c2ccccc2)c2ccccc2)CC1.

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

The InChIKey is LKEZUIPKVRSZDM-UKILVPOCSA-N. The full InChI is InChI=1S/C29H28F3N5OS/c30-29(31,32)25-18-23(24-12-7-17-39-24)34-27-22(19-33-37(25)27)28(38)36-15-13-35(14-16-36)26(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,17,19,23,25-26,34H,13-16,18H2/t23-,25+/m0/s1.

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

(4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 551.64 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1038301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).