4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide

C21H21FN4O3 — CID 25338550

IUPAC4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)c4ccc(F)cc4)CN3C)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-26-12-16(23-20(27)14-3-7-15(22)8-4-14)11-18(26)21-24-19(25-29-21)13-5-9-17(28-2)10-6-13/h3-10,16,18H,11-12H2,1-2H3,(H,23,27)/t16-,18-/m0/s1
InChIKeyCSJATFGZGJUGJO-WMZOPIPTSA-N
MW396.42 g/mol
LogP3.06
Rot. Bonds5

About 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide

4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide (PubChem CID 25338550) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
PubChem CID25338550
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
SMILESCOc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)c4ccc(F)cc4)CN3C)n2)cc1
InChIInChI=1S/C21H21FN4O3/c1-26-12-16(23-20(27)14-3-7-15(22)8-4-14)11-18(26)21-24-19(25-29-21)13-5-9-17(28-2)10-6-13/h3-10,16,18H,11-12H2,1-2H3,(H,23,27)/t16-,18-/m0/s1
InChIKeyCSJATFGZGJUGJO-WMZOPIPTSA-N
XLogP3.06
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338745
4-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyrimidin-5-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338790
1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 25338641
4-cyano-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]benzamide
CID 74577397
2-(4-methoxyphenyl)-N-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]acetamide
CID 74577385
1-[1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74577413
N-[(3S,5S)-1-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-4-phenylbenzamide
CID 28960954
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736
2-methoxy-N-[(3S,5S)-1-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]acetamide
CID 28960803
N-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 74442977
1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 74577614
1-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-propan-2-ylurea
CID 74442714

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide (CID 25338550) is 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide is COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)c4ccc(F)cc4)CN3C)n2)cc1.
What is the InChIKey of 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide?
The InChIKey is CSJATFGZGJUGJO-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-26-12-16(23-20(27)14-3-7-15(22)8-4-14)11-18(26)21-24-19(25-29-21)13-5-9-17(28-2)10-6-13/h3-10,16,18H,11-12H2,1-2H3,(H,23,27)/t16-,18-/m0/s1.
What are the key properties of 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide?
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide has a molecular weight of 396.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 25338550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).