3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

C17H14F3N3O2 — CID 16591097

IUPAC3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2ccc(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C17H14F3N3O2/c1-22-12-4-2-3-5-13(12)23(17(22)25)9-8-14(24)21-11-7-6-10(18)15(19)16(11)20/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyIWIBWTWLTOGSQT-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.79
Rot. Bonds4

About 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide

3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (PubChem CID 16591097) has the molecular formula C17H14F3N3O2 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.

Molecular Properties

Compound Name3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
PubChem CID16591097
Molecular FormulaC17H14F3N3O2
Molecular Weight349.31 g/mol
Exact Mass349.10
IUPAC Name3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
SMILESCn1c(=O)n(CCC(=O)Nc2ccc(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C17H14F3N3O2/c1-22-12-4-2-3-5-13(12)23(17(22)25)9-8-14(24)21-11-7-6-10(18)15(19)16(11)20/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyIWIBWTWLTOGSQT-UHFFFAOYSA-N
XLogP2.79
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,2-dihydroacenaphthylen-5-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18206563
N-(4-ethylphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591399
N-(5-tert-butyl-2-hydroxyphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18225583
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 16591562
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2-propoxyphenyl)propanamide
CID 16597390
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-pyridin-3-ylpropanamide
CID 31245066
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(4-nitrophenyl)propanamide
CID 16961963
3-(3,4-dihydro-2H-quinolin-1-yl)-N-(2,3,4-trifluorophenyl)propanamide
CID 109035071
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 16594440
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16602077
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2678790
N-(4-butan-2-ylphenyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16592019

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The IUPAC name of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide (CID 16591097) is 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide.
What is the SMILES notation for 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The canonical SMILES for 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is Cn1c(=O)n(CCC(=O)Nc2ccc(F)c(F)c2F)c2ccccc21.
What is the InChIKey of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
The InChIKey is IWIBWTWLTOGSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2/c1-22-12-4-2-3-5-13(12)23(17(22)25)9-8-14(24)21-11-7-6-10(18)15(19)16(11)20/h2-7H,8-9H2,1H3,(H,21,24).
What are the key properties of 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide?
3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide has a molecular weight of 349.31 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-oxobenzimidazol-1-yl)-N-(2,3,4-trifluorophenyl)propanamide is sourced from PubChem (CID 16591097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).