[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

C23H20FN5O3 — CID 25383954

IUPAC[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O3/c24-17-5-3-16(4-6-17)22-2-1-11-28(22)23(30)21-12-20(32-27-21)13-31-19-9-7-18(8-10-19)29-15-25-14-26-29/h3-10,12,14-15,22H,1-2,11,13H2/t22-/m0/s1
InChIKeyNBPWPVQPRVYOGM-QFIPXVFZSA-N
MW433.44 g/mol
LogP3.95
Rot. Bonds6

About [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone

[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (PubChem CID 25383954) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
PubChem CID25383954
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone
SMILESO=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H20FN5O3/c24-17-5-3-16(4-6-17)22-2-1-11-28(22)23(30)21-12-20(32-27-21)13-31-19-9-7-18(8-10-19)29-15-25-14-26-29/h3-10,12,14-15,22H,1-2,11,13H2/t22-/m0/s1
InChIKeyNBPWPVQPRVYOGM-QFIPXVFZSA-N
XLogP3.95
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The IUPAC name of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone (CID 25383954) is [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
The InChIKey is NBPWPVQPRVYOGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20FN5O3/c24-17-5-3-16(4-6-17)22-2-1-11-28(22)23(30)21-12-20(32-27-21)13-31-19-9-7-18(8-10-19)29-15-25-14-26-29/h3-10,12,14-15,22H,1-2,11,13H2/t22-/m0/s1.
What are the key properties of [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone?
[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone has a molecular weight of 433.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 25383954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).