(4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C34H32F3N5O4 — CID 4679508

IUPAC(4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C34H32F3N5O4/c1-44-27-18-24(19-28(45-2)31(27)46-3)26-20-29(34(35,36)37)42-32(39-26)25(21-38-42)33(43)41-16-14-40(15-17-41)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,18-21,30H,14-17H2,1-3H3
InChIKeyHYLYWQNWFZSXBA-UHFFFAOYSA-N
MW631.65 g/mol
LogP5.99
Rot. Bonds8

About (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

(4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 4679508) has the molecular formula C34H32F3N5O4 and a molecular weight of 631.65 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID4679508
Molecular FormulaC34H32F3N5O4
Molecular Weight631.65 g/mol
Exact Mass631.24
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3n2)cc(OC)c1OC
InChIInChI=1S/C34H32F3N5O4/c1-44-27-18-24(19-28(45-2)31(27)46-3)26-20-29(34(35,36)37)42-32(39-26)25(21-38-42)33(43)41-16-14-40(15-17-41)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,18-21,30H,14-17H2,1-3H3
InChIKeyHYLYWQNWFZSXBA-UHFFFAOYSA-N
XLogP5.99
TPSA81.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 4679508) is (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1cc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3n2)cc(OC)c1OC.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is HYLYWQNWFZSXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O4/c1-44-27-18-24(19-28(45-2)31(27)46-3)26-20-29(34(35,36)37)42-32(39-26)25(21-38-42)33(43)41-16-14-40(15-17-41)30(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,18-21,30H,14-17H2,1-3H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 631.65 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[7-(trifluoromethyl)-5-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 4679508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).