4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C28H28F3N7O — CID 58366327

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H28F3N7O/c1-19-5-6-20(14-26(19)38-18-25(34-35-38)21-4-3-9-32-16-21)27(39)33-23-8-7-22(24(15-23)28(29,30)31)17-37-12-10-36(2)11-13-37/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,33,39)
InChIKeyJXIQQAUIDDXLNZ-UHFFFAOYSA-N
MW535.57 g/mol
LogP4.66
Rot. Bonds6

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58366327) has the molecular formula C28H28F3N7O and a molecular weight of 535.57 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
PubChem CID58366327
Molecular FormulaC28H28F3N7O
Molecular Weight535.57 g/mol
Exact Mass535.23
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1
InChIInChI=1S/C28H28F3N7O/c1-19-5-6-20(14-26(19)38-18-25(34-35-38)21-4-3-9-32-16-21)27(39)33-23-8-7-22(24(15-23)28(29,30)31)17-37-12-10-36(2)11-13-37/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,33,39)
InChIKeyJXIQQAUIDDXLNZ-UHFFFAOYSA-N
XLogP4.66
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58366327) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cccnc2)nn1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
The InChIKey is JXIQQAUIDDXLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N7O/c1-19-5-6-20(14-26(19)38-18-25(34-35-38)21-4-3-9-32-16-21)27(39)33-23-8-7-22(24(15-23)28(29,30)31)17-37-12-10-36(2)11-13-37/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,33,39).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 535.57 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58366327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).