[4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

C21H20F3N5O2 — CID 150334982

IUPAC[4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCC(F)(F)Cn2cnnn2)cc1)N1CC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H20F3N5O2/c22-18-5-1-15(2-6-18)17-9-10-28(11-17)20(30)16-3-7-19(8-4-16)31-13-21(23,24)12-29-14-25-26-27-29/h1-8,14,17H,9-13H2/t17-/m0/s1
InChIKeyGQMCZHRFXKJJBP-KRWDZBQOSA-N
MW431.42 g/mol
LogP3.16
Rot. Bonds7

About [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone

[4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 150334982) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID150334982
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name[4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCC(F)(F)Cn2cnnn2)cc1)N1CC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H20F3N5O2/c22-18-5-1-15(2-6-18)17-9-10-28(11-17)20(30)16-3-7-19(8-4-16)31-13-21(23,24)12-29-14-25-26-27-29/h1-8,14,17H,9-13H2/t17-/m0/s1
InChIKeyGQMCZHRFXKJJBP-KRWDZBQOSA-N
XLogP3.16
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 150334982) is [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(OCC(F)(F)Cn2cnnn2)cc1)N1CC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is GQMCZHRFXKJJBP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-18-5-1-15(2-6-18)17-9-10-28(11-17)20(30)16-3-7-19(8-4-16)31-13-21(23,24)12-29-14-25-26-27-29/h1-8,14,17H,9-13H2/t17-/m0/s1.
What are the key properties of [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
[4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 431.42 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-difluoro-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 150334982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).