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

C32H28F3N5O2 — CID 1046518

IUPAC(4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C32H28F3N5O2/c1-42-25-14-12-22(13-15-25)27-20-28(32(33,34)35)40-30(37-27)26(21-36-40)31(41)39-18-16-38(17-19-39)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,20-21,29H,16-19H2,1H3
InChIKeyNRNMWEMWIAJBCL-UHFFFAOYSA-N
MW571.60 g/mol
LogP5.97
Rot. Bonds6

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

(4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 1046518) has the molecular formula C32H28F3N5O2 and a molecular weight of 571.60 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID1046518
Molecular FormulaC32H28F3N5O2
Molecular Weight571.60 g/mol
Exact Mass571.22
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3n2)cc1
InChIInChI=1S/C32H28F3N5O2/c1-42-25-14-12-22(13-15-25)27-20-28(32(33,34)35)40-30(37-27)26(21-36-40)31(41)39-18-16-38(17-19-39)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,20-21,29H,16-19H2,1H3
InChIKeyNRNMWEMWIAJBCL-UHFFFAOYSA-N
XLogP5.97
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(4-methylpiperazin-1-yl)pent-2-enenitrile
CID 73294997
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
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Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 1046518) is (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N4CCN(C(c5ccccc5)c5ccccc5)CC4)c3n2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is NRNMWEMWIAJBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N5O2/c1-42-25-14-12-22(13-15-25)27-20-28(32(33,34)35)40-30(37-27)26(21-36-40)31(41)39-18-16-38(17-19-39)29(23-8-4-2-5-9-23)24-10-6-3-7-11-24/h2-15,20-21,29H,16-19H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
(4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 571.60 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[5-(4-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 1046518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).