1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine

C26H24F3N5 — CID 90644083

IUPAC1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine
SMILESC[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H24F3N5/c1-18-17-33(13-14-34(18)24-12-11-20(16-30-24)26(27,28)29)25-22-10-6-5-9-21(22)23(31-32-25)15-19-7-3-2-4-8-19/h2-12,16,18H,13-15,17H2,1H3/t18-/m1/s1
InChIKeyYYXJDYRTGVGKAV-GOSISDBHSA-N
MW463.51 g/mol
LogP5.35
Rot. Bonds4

About 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine

1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine (PubChem CID 90644083) has the molecular formula C26H24F3N5 and a molecular weight of 463.51 g/mol. Its IUPAC name is 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine.

Molecular Properties

Compound Name1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine
PubChem CID90644083
Molecular FormulaC26H24F3N5
Molecular Weight463.51 g/mol
Exact Mass463.20
IUPAC Name1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine
SMILESC[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C26H24F3N5/c1-18-17-33(13-14-34(18)24-12-11-20(16-30-24)26(27,28)29)25-22-10-6-5-9-21(22)23(31-32-25)15-19-7-3-2-4-8-19/h2-12,16,18H,13-15,17H2,1H3/t18-/m1/s1
InChIKeyYYXJDYRTGVGKAV-GOSISDBHSA-N
XLogP5.35
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.51
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The IUPAC name of 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine (CID 90644083) is 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine.
What is the SMILES notation for 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The canonical SMILES for 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine is C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccccc23)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
The InChIKey is YYXJDYRTGVGKAV-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24F3N5/c1-18-17-33(13-14-34(18)24-12-11-20(16-30-24)26(27,28)29)25-22-10-6-5-9-21(22)23(31-32-25)15-19-7-3-2-4-8-19/h2-12,16,18H,13-15,17H2,1H3/t18-/m1/s1.
What are the key properties of 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine?
1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine has a molecular weight of 463.51 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(3R)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]phthalazine is sourced from PubChem (CID 90644083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).