4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

C36H38F3N5O3 — CID 134138260

IUPAC4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C36H38F3N5O3/c1-24-7-10-29(41-34(45)26-8-9-27(31(20-26)36(37,38)39)23-43-17-15-42(2)16-18-43)21-33(24)47-30-11-13-44(14-12-30)35(46)28-19-25-5-3-4-6-32(25)40-22-28/h3-10,19-22,30H,11-18,23H2,1-2H3,(H,41,45)
InChIKeySPIRYEARWAKBCH-UHFFFAOYSA-N
MW645.73 g/mol
LogP6.25
Rot. Bonds7

About 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134138260) has the molecular formula C36H38F3N5O3 and a molecular weight of 645.73 g/mol. Its IUPAC name is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
PubChem CID134138260
Molecular FormulaC36H38F3N5O3
Molecular Weight645.73 g/mol
Exact Mass645.29
IUPAC Name4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cnc3ccccc3c2)CC1
InChIInChI=1S/C36H38F3N5O3/c1-24-7-10-29(41-34(45)26-8-9-27(31(20-26)36(37,38)39)23-43-17-15-42(2)16-18-43)21-33(24)47-30-11-13-44(14-12-30)35(46)28-19-25-5-3-4-6-32(25)40-22-28/h3-10,19-22,30H,11-18,23H2,1-2H3,(H,41,45)
InChIKeySPIRYEARWAKBCH-UHFFFAOYSA-N
XLogP6.25
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.73
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide (CID 134138260) is 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1OC1CCN(C(=O)c2cnc3ccccc3c2)CC1.
What is the InChIKey of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SPIRYEARWAKBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F3N5O3/c1-24-7-10-29(41-34(45)26-8-9-27(31(20-26)36(37,38)39)23-43-17-15-42(2)16-18-43)21-33(24)47-30-11-13-44(14-12-30)35(46)28-19-25-5-3-4-6-32(25)40-22-28/h3-10,19-22,30H,11-18,23H2,1-2H3,(H,41,45).
What are the key properties of 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide?
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 645.73 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[1-(quinoline-3-carbonyl)piperidin-4-yl]oxyphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134138260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).