[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

C21H21FN6O2 — CID 175975479

IUPAC[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(Oc3ccc(F)cc3)cc2)C1)N1CC[C@H](c2nn[nH]n2)C1
InChIInChI=1S/C21H21FN6O2/c22-17-3-7-19(8-4-17)30-18-5-1-14(2-6-18)16-12-28(13-16)21(29)27-10-9-15(11-27)20-23-25-26-24-20/h1-8,15-16H,9-13H2,(H,23,24,25,26)/t15-/m0/s1
InChIKeyIENPUOKNKHCJRH-HNNXBMFYSA-N
MW408.44 g/mol
LogP3.14
Rot. Bonds4

About [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone

[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 175975479) has the molecular formula C21H21FN6O2 and a molecular weight of 408.44 g/mol. Its IUPAC name is [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID175975479
Molecular FormulaC21H21FN6O2
Molecular Weight408.44 g/mol
Exact Mass408.17
IUPAC Name[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone
SMILESO=C(N1CC(c2ccc(Oc3ccc(F)cc3)cc2)C1)N1CC[C@H](c2nn[nH]n2)C1
InChIInChI=1S/C21H21FN6O2/c22-17-3-7-19(8-4-17)30-18-5-1-14(2-6-18)16-12-28(13-16)21(29)27-10-9-15(11-27)20-23-25-26-24-20/h1-8,15-16H,9-13H2,(H,23,24,25,26)/t15-/m0/s1
InChIKeyIENPUOKNKHCJRH-HNNXBMFYSA-N
XLogP3.14
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone (CID 175975479) is [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is O=C(N1CC(c2ccc(Oc3ccc(F)cc3)cc2)C1)N1CC[C@H](c2nn[nH]n2)C1.
What is the InChIKey of [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is IENPUOKNKHCJRH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21FN6O2/c22-17-3-7-19(8-4-17)30-18-5-1-14(2-6-18)16-12-28(13-16)21(29)27-10-9-15(11-27)20-23-25-26-24-20/h1-8,15-16H,9-13H2,(H,23,24,25,26)/t15-/m0/s1.
What are the key properties of [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone?
[3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 408.44 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-fluorophenoxy)phenyl]azetidin-1-yl]-[(3S)-3-(2H-tetrazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 175975479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).