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

C22H24FN5O2 — CID 139347641

IUPAC[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
SMILESCC(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1
InChIInChI=1S/C22H24FN5O2/c1-16(12-28-15-24-25-26-28)14-30-21-8-4-18(5-9-21)22(29)27-11-10-19(13-27)17-2-6-20(23)7-3-17/h2-9,15-16,19H,10-14H2,1H3/t16?,19-/m0/s1
InChIKeyGFTJZMFENWSQRT-CVMIBEPCSA-N
MW409.47 g/mol
LogP3.16
Rot. Bonds7

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

[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone (PubChem CID 139347641) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
PubChem CID139347641
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
SMILESCC(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1
InChIInChI=1S/C22H24FN5O2/c1-16(12-28-15-24-25-26-28)14-30-21-8-4-18(5-9-21)22(29)27-11-10-19(13-27)17-2-6-20(23)7-3-17/h2-9,15-16,19H,10-14H2,1H3/t16?,19-/m0/s1
InChIKeyGFTJZMFENWSQRT-CVMIBEPCSA-N
XLogP3.16
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone (CID 139347641) is [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone is CC(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1.
What is the InChIKey of [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
The InChIKey is GFTJZMFENWSQRT-CVMIBEPCSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-16(12-28-15-24-25-26-28)14-30-21-8-4-18(5-9-21)22(29)27-11-10-19(13-27)17-2-6-20(23)7-3-17/h2-9,15-16,19H,10-14H2,1H3/t16?,19-/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone has a molecular weight of 409.47 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 [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone is sourced from PubChem (CID 139347641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).