1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea

C21H22FN5O2 — CID 25338336

IUPAC1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
SMILESCc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)Nc4cccc(F)c4)CN3C)n2)cc1
InChIInChI=1S/C21H22FN5O2/c1-13-6-8-14(9-7-13)19-25-20(29-26-19)18-11-17(12-27(18)2)24-21(28)23-16-5-3-4-15(22)10-16/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,28)/t17-,18-/m0/s1
InChIKeyRBSIIGFFBKEJDI-ROUUACIJSA-N
MW395.44 g/mol
LogP3.75
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea

1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea (PubChem CID 25338336) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
PubChem CID25338336
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea
SMILESCc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)Nc4cccc(F)c4)CN3C)n2)cc1
InChIInChI=1S/C21H22FN5O2/c1-13-6-8-14(9-7-13)19-25-20(29-26-19)18-11-17(12-27(18)2)24-21(28)23-16-5-3-4-15(22)10-16/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,28)/t17-,18-/m0/s1
InChIKeyRBSIIGFFBKEJDI-ROUUACIJSA-N
XLogP3.75
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea (CID 25338336) is 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea is Cc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)Nc4cccc(F)c4)CN3C)n2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
The InChIKey is RBSIIGFFBKEJDI-ROUUACIJSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-13-6-8-14(9-7-13)19-25-20(29-26-19)18-11-17(12-27(18)2)24-21(28)23-16-5-3-4-15(22)10-16/h3-10,17-18H,11-12H2,1-2H3,(H2,23,24,28)/t17-,18-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea?
1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea has a molecular weight of 395.44 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(3S,5S)-1-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 25338336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).