N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide

C18H13ClFN3O3 — CID 10133959

IUPACN-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cnc(-c2ccc(F)cc2Cl)n1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClFN3O3/c1-10-8-21-17(13-4-3-12(20)7-14(13)19)23(10)22-18(24)11-2-5-15-16(6-11)26-9-25-15/h2-8H,9H2,1H3,(H,22,24)
InChIKeyLFPSCKIUVHDHSY-UHFFFAOYSA-N
MW373.77 g/mol
LogP3.76
Rot. Bonds3

About N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide

N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10133959) has the molecular formula C18H13ClFN3O3 and a molecular weight of 373.77 g/mol. Its IUPAC name is N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID10133959
Molecular FormulaC18H13ClFN3O3
Molecular Weight373.77 g/mol
Exact Mass373.06
IUPAC NameN-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1cnc(-c2ccc(F)cc2Cl)n1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H13ClFN3O3/c1-10-8-21-17(13-4-3-12(20)7-14(13)19)23(10)22-18(24)11-2-5-15-16(6-11)26-9-25-15/h2-8H,9H2,1H3,(H,22,24)
InChIKeyLFPSCKIUVHDHSY-UHFFFAOYSA-N
XLogP3.76
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.77
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzimidazol-1-yl)-1,3-benzodioxole-5-carboxamide
CID 37144095
N-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-4-fluorobenzamide
CID 1096845
N-[4-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-fluorobenzamide
CID 142448315
2-amino-3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-(4-fluorophenyl)-1-methyl-1H-imidazol-3-ium
CID 3552155
N'-(7-chloro-1,3-benzodioxole-5-carbonyl)-3-(4-fluorophenyl)imidazole-4-carbohydrazide
CID 9020846
N-[2-(2-chloro-6-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide
CID 9969599
N-[2-(2-chloro-6-fluorophenyl)-5-methylimidazol-1-yl]-3,4,5-trimethoxybenzamide
CID 10273599
N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-3,4,5-trimethoxybenzamide
CID 10273600
N-[2-(2-chloro-6-fluorophenyl)-5-methylimidazol-1-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 10293604
N-[(2-chloro-4-fluorophenyl)methyl]-N-[(1-methylimidazol-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42780919
2-[1-(2H-1,3-Benzodioxol-5-YL)-N-(propan-2-YL)formamido]-N-[1-(3-chloro-4-fluorophenyl)-4-phenyl-1H-imidazol-2-YL]acetamide
CID 45992995
2-[1-(2H-1,3-Benzodioxol-5-YL)-N-(2-methylpropyl)formamido]-N-[1-(3-chloro-4-fluorophenyl)-4-phenyl-1H-imidazol-2-YL]acetamide
CID 46145172

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide (CID 10133959) is N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide is Cc1cnc(-c2ccc(F)cc2Cl)n1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LFPSCKIUVHDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O3/c1-10-8-21-17(13-4-3-12(20)7-14(13)19)23(10)22-18(24)11-2-5-15-16(6-11)26-9-25-15/h2-8H,9H2,1H3,(H,22,24).
What are the key properties of N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide?
N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 373.77 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-fluorophenyl)-5-methylimidazol-1-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10133959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).