cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

C23H22F2N4O — CID 56944396

IUPACcyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C23H22F2N4O/c24-19-6-3-16(4-7-19)18-5-8-20(21(25)11-18)22-27-26-14-29(22)13-15-9-10-28(12-15)23(30)17-1-2-17/h3-8,11,14-15,17H,1-2,9-10,12-13H2/t15-/m1/s1
InChIKeyGJXSKRJFQIISLZ-OAHLLOKOSA-N
MW408.45 g/mol
LogP4.15
Rot. Bonds5

About cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (PubChem CID 56944396) has the molecular formula C23H22F2N4O and a molecular weight of 408.45 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
PubChem CID56944396
Molecular FormulaC23H22F2N4O
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Namecyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc(F)cc3)cc2F)C1
InChIInChI=1S/C23H22F2N4O/c24-19-6-3-16(4-7-19)18-5-8-20(21(25)11-18)22-27-26-14-29(22)13-15-9-10-28(12-15)23(30)17-1-2-17/h3-8,11,14-15,17H,1-2,9-10,12-13H2/t15-/m1/s1
InChIKeyGJXSKRJFQIISLZ-OAHLLOKOSA-N
XLogP4.15
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone (CID 56944396) is cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is O=C(C1CC1)N1CC[C@@H](Cn2cnnc2-c2ccc(-c3ccc(F)cc3)cc2F)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
The InChIKey is GJXSKRJFQIISLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H22F2N4O/c24-19-6-3-16(4-7-19)18-5-8-20(21(25)11-18)22-27-26-14-29(22)13-15-9-10-28(12-15)23(30)17-1-2-17/h3-8,11,14-15,17H,1-2,9-10,12-13H2/t15-/m1/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone has a molecular weight of 408.45 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[3-[2-fluoro-4-(4-fluorophenyl)phenyl]-1,2,4-triazol-4-yl]methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56944396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).