4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide

C32H36F3N9O — CID 71460800

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N3CCCCC3)nc2)nn1
InChIInChI=1S/C32H36F3N9O/c1-22-6-7-23(16-29(22)44-21-28(39-40-44)25-18-36-31(37-19-25)43-10-4-3-5-11-43)30(45)38-26-9-8-24(27(17-26)32(33,34)35)20-42-14-12-41(2)13-15-42/h6-9,16-19,21H,3-5,10-15,20H2,1-2H3,(H,38,45)
InChIKeyBXKGOZLXSUGMSZ-UHFFFAOYSA-N
MW619.70 g/mol
LogP5.04
Rot. Bonds7

About 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide (PubChem CID 71460800) has the molecular formula C32H36F3N9O and a molecular weight of 619.70 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide
PubChem CID71460800
Molecular FormulaC32H36F3N9O
Molecular Weight619.70 g/mol
Exact Mass619.30
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N3CCCCC3)nc2)nn1
InChIInChI=1S/C32H36F3N9O/c1-22-6-7-23(16-29(22)44-21-28(39-40-44)25-18-36-31(37-19-25)43-10-4-3-5-11-43)30(45)38-26-9-8-24(27(17-26)32(33,34)35)20-42-14-12-41(2)13-15-42/h6-9,16-19,21H,3-5,10-15,20H2,1-2H3,(H,38,45)
InChIKeyBXKGOZLXSUGMSZ-UHFFFAOYSA-N
XLogP5.04
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide (CID 71460800) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N3CCCCC3)nc2)nn1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide?
The InChIKey is BXKGOZLXSUGMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O/c1-22-6-7-23(16-29(22)44-21-28(39-40-44)25-18-36-31(37-19-25)43-10-4-3-5-11-43)30(45)38-26-9-8-24(27(17-26)32(33,34)35)20-42-14-12-41(2)13-15-42/h6-9,16-19,21H,3-5,10-15,20H2,1-2H3,(H,38,45).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide has a molecular weight of 619.70 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2-piperidin-1-ylpyrimidin-5-yl)triazol-1-yl]benzamide is sourced from PubChem (CID 71460800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).