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

C33H33ClF3N5O3 — CID 136764281

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

(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (PubChem CID 136764281) has the molecular formula C33H33ClF3N5O3 and a molecular weight of 640.11 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone.

Molecular Properties

• Compound Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• PubChem CID: 136764281
• Molecular Formula: C33H33ClF3N5O3
• Molecular Weight: 640.11 g/mol
• Exact Mass: 639.22
• IUPAC Name: (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
• SMILES: COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c(Cl)c3N2)cc1OC
• InChI: InChI=1S/C33H33ClF3N5O3/c1-44-25-14-13-23(19-26(25)45-2)24-20-27(33(35,36)37)42-31(38-24)28(34)29(39-42)32(43)41-17-15-40(16-18-41)30(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30,38H,15-18,20H2,1-2H3/t24-,27-/m0/s1
• InChIKey: OXCBLIRISASFDZ-IGKIAQTJSA-N
• XLogP: 6.76
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.11
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone (CID 136764281) is (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-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)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone?

The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c(Cl)c3N2)cc1OC.

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

The InChIKey is OXCBLIRISASFDZ-IGKIAQTJSA-N. The full InChI is InChI=1S/C33H33ClF3N5O3/c1-44-25-14-13-23(19-26(25)45-2)24-20-27(33(35,36)37)42-31(38-24)28(34)29(39-42)32(43)41-17-15-40(16-18-41)30(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-14,19,24,27,30,38H,15-18,20H2,1-2H3/t24-,27-/m0/s1.

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

(4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone has a molecular weight of 640.11 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-benzhydrylpiperazin-1-yl)-[(5S,7S)-3-chloro-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone is sourced from PubChem (CID 136764281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).