[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone

C26H28F3N5O — CID 71712052

IUPAC[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28F3N5O/c1-25(2,3)34-14-12-33(13-15-34)24(35)19-6-4-17(5-7-19)21-16-31-23(30)22(32-21)18-8-10-20(11-9-18)26(27,28)29/h4-11,16H,12-15H2,1-3H3,(H2,30,31)
InChIKeyMPJVEQUTYMMVFV-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.97
Rot. Bonds3

About [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone

[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone (PubChem CID 71712052) has the molecular formula C26H28F3N5O and a molecular weight of 483.54 g/mol. Its IUPAC name is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
PubChem CID71712052
Molecular FormulaC26H28F3N5O
Molecular Weight483.54 g/mol
Exact Mass483.22
IUPAC Name[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone
SMILESCC(C)(C)N1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C26H28F3N5O/c1-25(2,3)34-14-12-33(13-15-34)24(35)19-6-4-17(5-7-19)21-16-31-23(30)22(32-21)18-8-10-20(11-9-18)26(27,28)29/h4-11,16H,12-15H2,1-3H3,(H2,30,31)
InChIKeyMPJVEQUTYMMVFV-UHFFFAOYSA-N
XLogP4.97
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
The IUPAC name of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone (CID 71712052) is [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone is CC(C)(C)N1CCN(C(=O)c2ccc(-c3cnc(N)c(-c4ccc(C(F)(F)F)cc4)n3)cc2)CC1.
What is the InChIKey of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
The InChIKey is MPJVEQUTYMMVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5O/c1-25(2,3)34-14-12-33(13-15-34)24(35)19-6-4-17(5-7-19)21-16-31-23(30)22(32-21)18-8-10-20(11-9-18)26(27,28)29/h4-11,16H,12-15H2,1-3H3,(H2,30,31).
What are the key properties of [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone?
[4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone has a molecular weight of 483.54 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-amino-6-[4-(trifluoromethyl)phenyl]pyrazin-2-yl]phenyl]-(4-tert-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 71712052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).