3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

C28H28F3N5O — CID 155552114

IUPAC3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C28H28F3N5O/c1-18-3-4-21(13-25(18)20-5-6-22-16-32-34-26(22)14-20)27(37)33-24-12-19(11-23(15-24)28(29,30)31)17-36-9-7-35(2)8-10-36/h3-6,11-16H,7-10,17H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyWQNXQEKMRHKPRW-UHFFFAOYSA-N
MW507.56 g/mol
LogP5.56
Rot. Bonds5

About 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide

3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 155552114) has the molecular formula C28H28F3N5O and a molecular weight of 507.56 g/mol. Its IUPAC name is 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID155552114
Molecular FormulaC28H28F3N5O
Molecular Weight507.56 g/mol
Exact Mass507.22
IUPAC Name3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1
InChIInChI=1S/C28H28F3N5O/c1-18-3-4-21(13-25(18)20-5-6-22-16-32-34-26(22)14-20)27(37)33-24-12-19(11-23(15-24)28(29,30)31)17-36-9-7-35(2)8-10-36/h3-6,11-16H,7-10,17H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyWQNXQEKMRHKPRW-UHFFFAOYSA-N
XLogP5.56
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.56
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide (CID 155552114) is 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1-c1ccc2cn[nH]c2c1.
What is the InChIKey of 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is WQNXQEKMRHKPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O/c1-18-3-4-21(13-25(18)20-5-6-22-16-32-34-26(22)14-20)27(37)33-24-12-19(11-23(15-24)28(29,30)31)17-36-9-7-35(2)8-10-36/h3-6,11-16H,7-10,17H2,1-2H3,(H,32,34)(H,33,37).
What are the key properties of 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide?
3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 507.56 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indazol-6-yl)-4-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 155552114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).