N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane

C47H60F6N4O4 — CID 143211085

IUPACN-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane
SMILESCC.CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C23H29F3N2O2.C22H25F3N2O2.C2H6/c1-5-28(6-2)12-7-13-30-21-11-10-19(15-20(21)23(24,25)26)27-22(29)18-9-8-16(3)17(4)14-18;1-14-4-5-16(12-15(14)2)21(28)26-17-6-7-20(19(13-17)22(23,24)25)29-18-8-10-27(3)11-9-18;1-2/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,29);4-7,12-13,18H,8-11H2,1-3H3,(H,26,28);1-2H3
InChIKeyRSHJOOOEDFBPFT-UHFFFAOYSA-N
MW859.01 g/mol
LogP11.76
Rot. Bonds13

About N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane

N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane (PubChem CID 143211085) has the molecular formula C47H60F6N4O4 and a molecular weight of 859.01 g/mol. Its IUPAC name is N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane.

Molecular Properties

Compound NameN-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane
PubChem CID143211085
Molecular FormulaC47H60F6N4O4
Molecular Weight859.01 g/mol
Exact Mass858.45
IUPAC NameN-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane
SMILESCC.CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C23H29F3N2O2.C22H25F3N2O2.C2H6/c1-5-28(6-2)12-7-13-30-21-11-10-19(15-20(21)23(24,25)26)27-22(29)18-9-8-16(3)17(4)14-18;1-14-4-5-16(12-15(14)2)21(28)26-17-6-7-20(19(13-17)22(23,24)25)29-18-8-10-27(3)11-9-18;1-2/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,29);4-7,12-13,18H,8-11H2,1-3H3,(H,26,28);1-2H3
InChIKeyRSHJOOOEDFBPFT-UHFFFAOYSA-N
XLogP11.76
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.01
LogP ≤ 511.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane?
The IUPAC name of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane (CID 143211085) is N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane.
What is the SMILES notation for N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane?
The canonical SMILES for N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane is CC.CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C)c2)cc1C(F)(F)F.Cc1ccc(C(=O)Nc2ccc(OC3CCN(C)CC3)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane?
The InChIKey is RSHJOOOEDFBPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2.C22H25F3N2O2.C2H6/c1-5-28(6-2)12-7-13-30-21-11-10-19(15-20(21)23(24,25)26)27-22(29)18-9-8-16(3)17(4)14-18;1-14-4-5-16(12-15(14)2)21(28)26-17-6-7-20(19(13-17)22(23,24)25)29-18-8-10-27(3)11-9-18;1-2/h8-11,14-15H,5-7,12-13H2,1-4H3,(H,27,29);4-7,12-13,18H,8-11H2,1-3H3,(H,26,28);1-2H3.
What are the key properties of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane?
N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane has a molecular weight of 859.01 g/mol, XLogP of 11.76, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzamide;3,4-dimethyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide;ethane is sourced from PubChem (CID 143211085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).