N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide

C18H12F3N3O — CID 31871647

IUPACN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H12F3N3O/c19-18(20,21)14-5-1-3-12(9-14)4-2-8-22-17(25)13-6-7-15-16(10-13)24-11-23-15/h1,3,5-7,9-11H,8H2,(H,22,25)(H,23,24)
InChIKeyGUFDXQHTQONGCC-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.36
Rot. Bonds2

About N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide

N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide (PubChem CID 31871647) has the molecular formula C18H12F3N3O and a molecular weight of 343.31 g/mol. Its IUPAC name is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
PubChem CID31871647
Molecular FormulaC18H12F3N3O
Molecular Weight343.31 g/mol
Exact Mass343.09
IUPAC NameN-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C18H12F3N3O/c19-18(20,21)14-5-1-3-12(9-14)4-2-8-22-17(25)13-6-7-15-16(10-13)24-11-23-15/h1,3,5-7,9-11H,8H2,(H,22,25)(H,23,24)
InChIKeyGUFDXQHTQONGCC-UHFFFAOYSA-N
XLogP3.36
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90551217
N-[4-(3-bromophenoxy)but-2-ynyl]-3H-benzimidazole-5-carboxamide
CID 90576394
N-(4-naphthalen-1-yloxybut-2-ynyl)-3H-benzimidazole-5-carboxamide
CID 90578009
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
N-[4-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 18266632
4-[(3,4-difluorophenyl)sulfonylamino]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 39265859
2-phenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31825072
N-(2-acetamidoethyl)-3H-benzimidazole-5-carboxamide
CID 43397895
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
2-bromo-4-fluoro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18272856

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide (CID 31871647) is N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide is O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is GUFDXQHTQONGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O/c19-18(20,21)14-5-1-3-12(9-14)4-2-8-22-17(25)13-6-7-15-16(10-13)24-11-23-15/h1,3,5-7,9-11H,8H2,(H,22,25)(H,23,24).
What are the key properties of N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide?
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 343.31 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 31871647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).