4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine

C34H39F3N4O — CID 142379639

IUPAC4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine
SMILESCCCCN(C)CCC.Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H20F3N3O.C8H19N/c1-16-4-8-20(25(33)31-21-10-5-17(2)22(14-21)26(27,28)29)13-19(16)9-6-18-7-11-24-23(12-18)30-15-32(24)3;1-4-6-8-9(3)7-5-2/h4-5,7-8,10-15H,1-3H3,(H,31,33);4-8H2,1-3H3
InChIKeyPJUPEOKWSXMZIV-UHFFFAOYSA-N
MW576.71 g/mol
LogP7.99
Rot. Bonds7

About 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine

4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine (PubChem CID 142379639) has the molecular formula C34H39F3N4O and a molecular weight of 576.71 g/mol. Its IUPAC name is 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine
PubChem CID142379639
Molecular FormulaC34H39F3N4O
Molecular Weight576.71 g/mol
Exact Mass576.31
IUPAC Name4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine
SMILESCCCCN(C)CCC.Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2C
InChIInChI=1S/C26H20F3N3O.C8H19N/c1-16-4-8-20(25(33)31-21-10-5-17(2)22(14-21)26(27,28)29)13-19(16)9-6-18-7-11-24-23(12-18)30-15-32(24)3;1-4-6-8-9(3)7-5-2/h4-5,7-8,10-15H,1-3H3,(H,31,33);4-8H2,1-3H3
InChIKeyPJUPEOKWSXMZIV-UHFFFAOYSA-N
XLogP7.99
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.71
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 135125889
4-methyl-3-[2-[1-[1-(1-methylpiperidin-4-yl)imidazol-4-yl]benzimidazol-5-yl]ethynyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 135126413
N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]ethynyl]benzamide
CID 90202205
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyridin-4-ylethynyl)benzamide
CID 130396044
N-(1-methylbenzimidazol-5-yl)-4-(trifluoromethyl)benzamide
CID 110728545
N-[4-[[ethyl(propyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylimidazol-1-yl)-3-pyridinyl]ethynyl]benzamide
CID 123439267
N-[4-[[ethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
CID 123744933
N-(4-butylphenyl)-1-methylbenzimidazole-5-carboxamide
CID 100775922
N-[4-[(dipropylamino)methyl]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide;ethane
CID 144647366
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562522
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(2-pyrimidin-5-ylethynyl)benzamide
CID 24871562
4-methyl-3-[2-(1-methylimidazol-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 156597802

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine?
The IUPAC name of 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine (CID 142379639) is 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine.
What is the SMILES notation for 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine?
The canonical SMILES for 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine is CCCCN(C)CCC.Cc1ccc(C(=O)Nc2ccc(C)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(c1)ncn2C.
What is the InChIKey of 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine?
The InChIKey is PJUPEOKWSXMZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O.C8H19N/c1-16-4-8-20(25(33)31-21-10-5-17(2)22(14-21)26(27,28)29)13-19(16)9-6-18-7-11-24-23(12-18)30-15-32(24)3;1-4-6-8-9(3)7-5-2/h4-5,7-8,10-15H,1-3H3,(H,31,33);4-8H2,1-3H3.
What are the key properties of 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine?
4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine has a molecular weight of 576.71 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(1-methylbenzimidazol-5-yl)ethynyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide;N-methyl-N-propylbutan-1-amine is sourced from PubChem (CID 142379639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).