1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C21H20FN5O4 — CID 74577614

IUPAC1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCN1CC(NC(=O)Nc2ccc(F)cc2)CC1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H20FN5O4/c1-27-10-15(24-21(28)23-14-5-3-13(22)4-6-14)9-16(27)20-25-19(26-31-20)12-2-7-17-18(8-12)30-11-29-17/h2-8,15-16H,9-11H2,1H3,(H2,23,24,28)
InChIKeyGOUCVHIETXCBKD-UHFFFAOYSA-N
MW425.42 g/mol
LogP3.17
Rot. Bonds4

About 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 74577614) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID74577614
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESCN1CC(NC(=O)Nc2ccc(F)cc2)CC1c1nc(-c2ccc3c(c2)OCO3)no1
InChIInChI=1S/C21H20FN5O4/c1-27-10-15(24-21(28)23-14-5-3-13(22)4-6-14)9-16(27)20-25-19(26-31-20)12-2-7-17-18(8-12)30-11-29-17/h2-8,15-16H,9-11H2,1H3,(H2,23,24,28)
InChIKeyGOUCVHIETXCBKD-UHFFFAOYSA-N
XLogP3.17
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-methylphenyl)urea
CID 162836939
N-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3,3-dimethylbutanamide
CID 74577598
N-[4-[[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 28961023
N-[(3S,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-4-cyanobenzamide
CID 28960994
N-[1-methyl-5-(3-naphthalen-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 74442865
1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-propan-2-ylurea
CID 25338641
1-(4-fluorophenyl)-3-[1-methyl-5-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]urea
CID 74577549
1-[(3S,5S)-1-methyl-5-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]-3-phenylurea
CID 28960736
4-fluoro-N-[(3S,5S)-1-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-yl]benzamide
CID 25338745
N-[4-[[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]sulfamoyl]phenyl]acetamide
CID 74442977
4-fluoro-N-[(3S,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]benzamide
CID 25338550
1-(3-cyanophenyl)-3-[1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
CID 74442718

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 74577614) is 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea is CN1CC(NC(=O)Nc2ccc(F)cc2)CC1c1nc(-c2ccc3c(c2)OCO3)no1.
What is the InChIKey of 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is GOUCVHIETXCBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-27-10-15(24-21(28)23-14-5-3-13(22)4-6-14)9-16(27)20-25-19(26-31-20)12-2-7-17-18(8-12)30-11-29-17/h2-8,15-16H,9-11H2,1H3,(H2,23,24,28).
What are the key properties of 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 425.42 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 74577614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).