1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea

C20H20FN5O2 — CID 28960941

IUPAC1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea
SMILESCN1C[C@@H](NC(=O)Nc2ccccc2)C[C@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H20FN5O2/c1-26-12-16(23-20(27)22-15-5-3-2-4-6-15)11-17(26)19-24-18(25-28-19)13-7-9-14(21)10-8-13/h2-10,16-17H,11-12H2,1H3,(H2,22,23,27)/t16-,17-/m0/s1
InChIKeyDWDQFVOAECODIH-IRXDYDNUSA-N
MW381.41 g/mol
LogP3.44
Rot. Bonds4

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

1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea (PubChem CID 28960941) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea
PubChem CID28960941
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea
SMILESCN1C[C@@H](NC(=O)Nc2ccccc2)C[C@H]1c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H20FN5O2/c1-26-12-16(23-20(27)22-15-5-3-2-4-6-15)11-17(26)19-24-18(25-28-19)13-7-9-14(21)10-8-13/h2-10,16-17H,11-12H2,1H3,(H2,22,23,27)/t16-,17-/m0/s1
InChIKeyDWDQFVOAECODIH-IRXDYDNUSA-N
XLogP3.44
TPSA83.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea?
The IUPAC name of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea (CID 28960941) is 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea.
What is the SMILES notation for 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea?
The canonical SMILES for 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea is CN1C[C@@H](NC(=O)Nc2ccccc2)C[C@H]1c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea?
The InChIKey is DWDQFVOAECODIH-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-26-12-16(23-20(27)22-15-5-3-2-4-6-15)11-17(26)19-24-18(25-28-19)13-7-9-14(21)10-8-13/h2-10,16-17H,11-12H2,1H3,(H2,22,23,27)/t16-,17-/m0/s1.
What are the key properties of 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea?
1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea has a molecular weight of 381.41 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrrolidin-3-yl]-3-phenylurea is sourced from PubChem (CID 28960941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).