N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide

C22H18ClFN4O3 — CID 75527108

IUPACN-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide
SMILESCOc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(C)cc3Cl)n2)cc1F
InChIInChI=1S/C22H18ClFN4O3/c1-13-5-7-17(15(23)10-13)25-20(29)12-28-9-3-4-18(28)22-26-21(27-31-22)14-6-8-19(30-2)16(24)11-14/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyVESJPDHPNHCBEC-UHFFFAOYSA-N
MW440.86 g/mol
LogP4.95
Rot. Bonds6

About N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide

N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide (PubChem CID 75527108) has the molecular formula C22H18ClFN4O3 and a molecular weight of 440.86 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide
PubChem CID75527108
Molecular FormulaC22H18ClFN4O3
Molecular Weight440.86 g/mol
Exact Mass440.11
IUPAC NameN-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide
SMILESCOc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(C)cc3Cl)n2)cc1F
InChIInChI=1S/C22H18ClFN4O3/c1-13-5-7-17(15(23)10-13)25-20(29)12-28-9-3-4-18(28)22-26-21(27-31-22)14-6-8-19(30-2)16(24)11-14/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyVESJPDHPNHCBEC-UHFFFAOYSA-N
XLogP4.95
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.86
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide (CID 75527108) is N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide is COc1ccc(-c2noc(-c3cccn3CC(=O)Nc3ccc(C)cc3Cl)n2)cc1F.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide?
The InChIKey is VESJPDHPNHCBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4O3/c1-13-5-7-17(15(23)10-13)25-20(29)12-28-9-3-4-18(28)22-26-21(27-31-22)14-6-8-19(30-2)16(24)11-14/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide?
N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide has a molecular weight of 440.86 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-2-[2-[3-(3-fluoro-4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]acetamide is sourced from PubChem (CID 75527108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).