1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride

C22H26ClF3N2O2 — CID 69321298

IUPAC1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride
SMILESCCCNC(=O)c1cccc(C(=O)N(CCC)Cc2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C22H25F3N2O2.ClH/c1-3-11-26-20(28)17-8-6-9-18(14-17)21(29)27(12-4-2)15-16-7-5-10-19(13-16)22(23,24)25;/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,26,28);1H
InChIKeyIMQFVBFNLCFVFE-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.32
Rot. Bonds8

About 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride

1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride (PubChem CID 69321298) has the molecular formula C22H26ClF3N2O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride
PubChem CID69321298
Molecular FormulaC22H26ClF3N2O2
Molecular Weight442.91 g/mol
Exact Mass442.16
IUPAC Name1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride
SMILESCCCNC(=O)c1cccc(C(=O)N(CCC)Cc2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C22H25F3N2O2.ClH/c1-3-11-26-20(28)17-8-6-9-18(14-17)21(29)27(12-4-2)15-16-7-5-10-19(13-16)22(23,24)25;/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,26,28);1H
InChIKeyIMQFVBFNLCFVFE-UHFFFAOYSA-N
XLogP5.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-benzyl-3-N-ethyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050312
N-(2-hydroxyethyl)-N-propyl-3-(trifluoromethyl)benzamide
CID 60655793
N-(2-aminoethyl)-3-(trifluoromethyl)benzamide;propan-1-amine
CID 142510750
3-N-benzyl-1-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 91500084
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propyl-3-(trifluoromethyl)benzamide
CID 5145017
3,5-dichloro-N-ethyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 2766762
N-[2-(3-fluorophenyl)ethyl]-3-(trifluoromethyl)benzamide
CID 9051893
N-(3-amino-3-oxopropyl)-N-benzyl-3-(trifluoromethyl)benzamide
CID 17397571
N-benzyl-3-fluoro-N-propylbenzamide
CID 134028425
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
3-N-(2-aminoethyl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119382339
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride?
The IUPAC name of 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride (CID 69321298) is 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride.
What is the SMILES notation for 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride?
The canonical SMILES for 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride is CCCNC(=O)c1cccc(C(=O)N(CCC)Cc2cccc(C(F)(F)F)c2)c1.Cl.
What is the InChIKey of 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride?
The InChIKey is IMQFVBFNLCFVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2.ClH/c1-3-11-26-20(28)17-8-6-9-18(14-17)21(29)27(12-4-2)15-16-7-5-10-19(13-16)22(23,24)25;/h5-10,13-14H,3-4,11-12,15H2,1-2H3,(H,26,28);1H.
What are the key properties of 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride?
1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 442.91 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dipropyl-3-N-[[3-(trifluoromethyl)phenyl]methyl]benzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 69321298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).