1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole

C22H18F3N3 — CID 67485730

IUPAC1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)c1cc(C#CCC2CC=CCN2)c2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C22H18F3N3/c23-22(24,25)17-13-16(7-6-9-18-8-4-5-12-26-18)21-20(14-17)27-15-28(21)19-10-2-1-3-11-19/h1-5,10-11,13-15,18,26H,8-9,12H2
InChIKeyALOIVBBBQZLWHH-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.70
Rot. Bonds2

About 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole

1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole (PubChem CID 67485730) has the molecular formula C22H18F3N3 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole
PubChem CID67485730
Molecular FormulaC22H18F3N3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole
SMILESFC(F)(F)c1cc(C#CCC2CC=CCN2)c2c(c1)ncn2-c1ccccc1
InChIInChI=1S/C22H18F3N3/c23-22(24,25)17-13-16(7-6-9-18-8-4-5-12-26-18)21-20(14-17)27-15-28(21)19-10-2-1-3-11-19/h1-5,10-11,13-15,18,26H,8-9,12H2
InChIKeyALOIVBBBQZLWHH-UHFFFAOYSA-N
XLogP4.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole (CID 67485730) is 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole is FC(F)(F)c1cc(C#CCC2CC=CCN2)c2c(c1)ncn2-c1ccccc1.
What is the InChIKey of 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole?
The InChIKey is ALOIVBBBQZLWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3/c23-22(24,25)17-13-16(7-6-9-18-8-4-5-12-26-18)21-20(14-17)27-15-28(21)19-10-2-1-3-11-19/h1-5,10-11,13-15,18,26H,8-9,12H2.
What are the key properties of 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole?
1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole has a molecular weight of 381.40 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7-[3-(1,2,3,6-tetrahydropyridin-2-yl)prop-1-ynyl]-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 67485730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).