3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane

C29H40F3N3O3 — CID 143179732

IUPAC3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCC1(C)OCOC1(C)C.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C22H26F3N3O.C7H14O2/c1-15-4-5-17(12-16(15)2)21(29)26-19-7-6-18(20(13-19)22(23,24)25)14-28-10-8-27(3)9-11-28;1-6(2)7(3,4)9-5-8-6/h4-7,12-13H,8-11,14H2,1-3H3,(H,26,29);5H2,1-4H3
InChIKeyZKBSDCUHBAPPDC-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.87
Rot. Bonds4

About 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane

3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane (PubChem CID 143179732) has the molecular formula C29H40F3N3O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane.

Molecular Properties

Compound Name3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
PubChem CID143179732
Molecular FormulaC29H40F3N3O3
Molecular Weight535.65 g/mol
Exact Mass535.30
IUPAC Name3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane
SMILESCC1(C)OCOC1(C)C.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C22H26F3N3O.C7H14O2/c1-15-4-5-17(12-16(15)2)21(29)26-19-7-6-18(20(13-19)22(23,24)25)14-28-10-8-27(3)9-11-28;1-6(2)7(3,4)9-5-8-6/h4-7,12-13H,8-11,14H2,1-3H3,(H,26,29);5H2,1-4H3
InChIKeyZKBSDCUHBAPPDC-UHFFFAOYSA-N
XLogP5.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-nitrobenzamide
CID 59346396
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802
N-[4-[[4-(dimethylphosphorylmethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-ethynyl-4-methylbenzamide
CID 86632313
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-quinazolin-6-ylbenzamide
CID 11606053
2-[(4R)-4-methyl-7-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 162434964
4-methyl-3-[2-(1-methylisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 144752875
N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane?
The IUPAC name of 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane (CID 143179732) is 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane.
What is the SMILES notation for 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane?
The canonical SMILES for 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane is CC1(C)OCOC1(C)C.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane?
The InChIKey is ZKBSDCUHBAPPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O.C7H14O2/c1-15-4-5-17(12-16(15)2)21(29)26-19-7-6-18(20(13-19)22(23,24)25)14-28-10-8-27(3)9-11-28;1-6(2)7(3,4)9-5-8-6/h4-7,12-13H,8-11,14H2,1-3H3,(H,26,29);5H2,1-4H3.
What are the key properties of 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane?
3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane has a molecular weight of 535.65 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4,4,5,5-tetramethyl-1,3-dioxolane is sourced from PubChem (CID 143179732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).