N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide

C27H26FN3O5 — CID 58066379

IUPACN-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCOCc1cc(-c2nc(-c3ccc(C(=O)NCC(O)CO)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H26FN3O5/c1-16-5-3-4-6-21(16)22-9-8-18(11-19(22)15-35-2)27-30-25(31-36-27)17-7-10-23(24(28)12-17)26(34)29-13-20(33)14-32/h3-12,20,32-33H,13-15H2,1-2H3,(H,29,34)
InChIKeyNYTOVAJJKMEZML-UHFFFAOYSA-N
MW491.52 g/mol
LogP3.75
Rot. Bonds9

About N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide

N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 58066379) has the molecular formula C27H26FN3O5 and a molecular weight of 491.52 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID58066379
Molecular FormulaC27H26FN3O5
Molecular Weight491.52 g/mol
Exact Mass491.19
IUPAC NameN-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
SMILESCOCc1cc(-c2nc(-c3ccc(C(=O)NCC(O)CO)c(F)c3)no2)ccc1-c1ccccc1C
InChIInChI=1S/C27H26FN3O5/c1-16-5-3-4-6-21(16)22-9-8-18(11-19(22)15-35-2)27-30-25(31-36-27)17-7-10-23(24(28)12-17)26(34)29-13-20(33)14-32/h3-12,20,32-33H,13-15H2,1-2H3,(H,29,34)
InChIKeyNYTOVAJJKMEZML-UHFFFAOYSA-N
XLogP3.75
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(5-ethyltetrazol-2-yl)ethyl]-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 59495650
methyl 4-[[2-fluoro-4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoyl]amino]butanoate
CID 143783905
2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 25255478
methyl 2-chloro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 66678050
2-[2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenoxy]ethanol
CID 58066373
4-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]butane-1,2-diol
CID 58066205
2-fluoro-4-[5-[4-(2-methylphenyl)-3-(2-methylpropoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 143783912
2-[[2-[3-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]acetic acid
CID 58066203
methyl 4-[5-[4-(2-ethoxyphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoate
CID 67528999
1-[[2-fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one
CID 58066281
1-[2-fluoro-4-[5-[4-[2-(methoxymethyl)phenyl]-3-methylphenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethenamine
CID 143784157
3-[3-(2-methoxyethoxymethyl)phenyl]-5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole
CID 59495636

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide (CID 58066379) is N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide is COCc1cc(-c2nc(-c3ccc(C(=O)NCC(O)CO)c(F)c3)no2)ccc1-c1ccccc1C.
What is the InChIKey of N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is NYTOVAJJKMEZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5/c1-16-5-3-4-6-21(16)22-9-8-18(11-19(22)15-35-2)27-30-25(31-36-27)17-7-10-23(24(28)12-17)26(34)29-13-20(33)14-32/h3-12,20,32-33H,13-15H2,1-2H3,(H,29,34).
What are the key properties of N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide?
N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 491.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 58066379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).