N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

C29H35F3N8O3+2 — CID 163852337

IUPACN-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cc(N(C)C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)[nH+]c[nH+]1
InChIInChI=1S/C29H33F3N8O3/c1-18-5-8-22(14-24(18)37-28(43)39(4)26-15-25(33-17-34-26)35-19(2)41)36-27(42)20-6-7-21(23(13-20)29(30,31)32)16-40-11-9-38(3)10-12-40/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,36,42)(H,37,43)(H,33,34,35,41)/p+2
InChIKeyOVKOXCMNZRUMFZ-UHFFFAOYSA-P
MW600.65 g/mol
LogP3.27
Rot. Bonds7

About N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide

N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (PubChem CID 163852337) has the molecular formula C29H35F3N8O3+2 and a molecular weight of 600.65 g/mol. Its IUPAC name is N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
PubChem CID163852337
Molecular FormulaC29H35F3N8O3+2
Molecular Weight600.65 g/mol
Exact Mass600.28
IUPAC NameN-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
SMILESCC(=O)Nc1cc(N(C)C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)[nH+]c[nH+]1
InChIInChI=1S/C29H33F3N8O3/c1-18-5-8-22(14-24(18)37-28(43)39(4)26-15-25(33-17-34-26)35-19(2)41)36-27(42)20-6-7-21(23(13-20)29(30,31)32)16-40-11-9-38(3)10-12-40/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,36,42)(H,37,43)(H,33,34,35,41)/p+2
InChIKeyOVKOXCMNZRUMFZ-UHFFFAOYSA-P
XLogP3.27
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.65
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

[6-[methyl-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]amino]pyrimidin-4-yl]carbamic acid
CID 66669972
N-[3-(aminomethyl)-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 141408826
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
CID 143179732
N-[3-[(E)-2-(5-aminopyrazin-2-yl)ethenyl]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 67345907
2-(cyclopropylamino)-N-[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,3-thiazole-5-carboxamide
CID 11671413
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(6-pyrimidin-5-ylpyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
CID 23145996
2,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 146013682
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
N-[5-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenyl]pyridazine-4-carboxamide
CID 16746041
3-(tert-butylamino)-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 159915545
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide (CID 163852337) is N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is CC(=O)Nc1cc(N(C)C(=O)Nc2cc(NC(=O)c3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)[nH+]c[nH+]1.
What is the InChIKey of N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OVKOXCMNZRUMFZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C29H33F3N8O3/c1-18-5-8-22(14-24(18)37-28(43)39(4)26-15-25(33-17-34-26)35-19(2)41)36-27(42)20-6-7-21(23(13-20)29(30,31)32)16-40-11-9-38(3)10-12-40/h5-8,13-15,17H,9-12,16H2,1-4H3,(H,36,42)(H,37,43)(H,33,34,35,41)/p+2.
What are the key properties of N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide?
N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide has a molecular weight of 600.65 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(6-acetamidopyrimidine-1,3-diium-4-yl)-methylcarbamoyl]amino]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 163852337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).