1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone

C31H25Cl2FN4O3 — CID 166114077

IUPAC1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(CN3CC=C(c4ccc(F)c(COc5ccc(Cl)cc5Cl)c4)C3)n(Cc3cnco3)c2c1
InChIInChI=1S/C31H25Cl2FN4O3/c1-19(39)20-3-6-28-29(11-20)38(15-25-13-35-18-41-25)31(36-28)16-37-9-8-22(14-37)21-2-5-27(34)23(10-21)17-40-30-7-4-24(32)12-26(30)33/h2-8,10-13,18H,9,14-17H2,1H3
InChIKeyYXIYLDNMRCREBH-UHFFFAOYSA-N
MW591.47 g/mol
LogP7.20
Rot. Bonds9

About 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone

1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone (PubChem CID 166114077) has the molecular formula C31H25Cl2FN4O3 and a molecular weight of 591.47 g/mol. Its IUPAC name is 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone
PubChem CID166114077
Molecular FormulaC31H25Cl2FN4O3
Molecular Weight591.47 g/mol
Exact Mass590.13
IUPAC Name1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone
SMILESCC(=O)c1ccc2nc(CN3CC=C(c4ccc(F)c(COc5ccc(Cl)cc5Cl)c4)C3)n(Cc3cnco3)c2c1
InChIInChI=1S/C31H25Cl2FN4O3/c1-19(39)20-3-6-28-29(11-20)38(15-25-13-35-18-41-25)31(36-28)16-37-9-8-22(14-37)21-2-5-27(34)23(10-21)17-40-30-7-4-24(32)12-26(30)33/h2-8,10-13,18H,9,14-17H2,1H3
InChIKeyYXIYLDNMRCREBH-UHFFFAOYSA-N
XLogP7.20
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.47
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone with MolForge

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Related Compounds

US10208019, Example 10A-45
CID 134611098
US10208019, Example 10A-01
CID 134611028
US10208019, Example 10A-16
CID 134611100
5-[5-[2-(2-Chlorophenyl)-6-fluoro-1-methylbenzimidazol-4-yl]-2-pyridinyl]-2,4-dimethyl-1,3-oxazole
CID 91463956
Methyl 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylate
CID 134611158
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[1-(1,3-oxazol-2-yl)ethyl]benzimidazole-5-carboxylic acid
CID 151067866
2-[[4-[3-[(4-Chloro-2-fluorophenyl)methoxy]pyrazin-2-yl]piperidin-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 153374090
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 155090546
2-[[4-[6-[(4-Chlorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 156306844
2-[[4-[3-[(4-Chloro-2-fluorophenyl)methoxy]phenyl]-2-fluorophenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 156442247
2-[[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 156461090
2-[[4-[6-[(4-Chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluorophenyl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazole-5-carboxylic acid
CID 156461095

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone (CID 166114077) is 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone is CC(=O)c1ccc2nc(CN3CC=C(c4ccc(F)c(COc5ccc(Cl)cc5Cl)c4)C3)n(Cc3cnco3)c2c1.
What is the InChIKey of 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone?
The InChIKey is YXIYLDNMRCREBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2FN4O3/c1-19(39)20-3-6-28-29(11-20)38(15-25-13-35-18-41-25)31(36-28)16-37-9-8-22(14-37)21-2-5-27(34)23(10-21)17-40-30-7-4-24(32)12-26(30)33/h2-8,10-13,18H,9,14-17H2,1H3.
What are the key properties of 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone?
1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone has a molecular weight of 591.47 g/mol, XLogP of 7.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[3-[(2,4-dichlorophenoxy)methyl]-4-fluorophenyl]-2,5-dihydropyrrol-1-yl]methyl]-3-(1,3-oxazol-5-ylmethyl)benzimidazol-5-yl]ethanone is sourced from PubChem (CID 166114077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).