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

C22H24FN5O3 — CID 155674505

IUPAC[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
SMILESCC(O)(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1
InChIInChI=1S/C22H24FN5O3/c1-22(30,13-28-15-24-25-26-28)14-31-20-8-4-17(5-9-20)21(29)27-11-10-18(12-27)16-2-6-19(23)7-3-16/h2-9,15,18,30H,10-14H2,1H3/t18-,22?/m0/s1
InChIKeyFUUIOJYMUMEEGD-HXBUSHRASA-N
MW425.46 g/mol
LogP2.27
Rot. Bonds7

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

[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone (PubChem CID 155674505) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
PubChem CID155674505
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone
SMILESCC(O)(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1
InChIInChI=1S/C22H24FN5O3/c1-22(30,13-28-15-24-25-26-28)14-31-20-8-4-17(5-9-20)21(29)27-11-10-18(12-27)16-2-6-19(23)7-3-16/h2-9,15,18,30H,10-14H2,1H3/t18-,22?/m0/s1
InChIKeyFUUIOJYMUMEEGD-HXBUSHRASA-N
XLogP2.27
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
The IUPAC name of [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone (CID 155674505) is [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone.
What is the SMILES notation for [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
The canonical SMILES for [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone is CC(O)(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-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
The InChIKey is FUUIOJYMUMEEGD-HXBUSHRASA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-22(30,13-28-15-24-25-26-28)14-31-20-8-4-17(5-9-20)21(29)27-11-10-18(12-27)16-2-6-19(23)7-3-16/h2-9,15,18,30H,10-14H2,1H3/t18-,22?/m0/s1.
What are the key properties of [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone?
[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone has a molecular weight of 425.46 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]-[4-[2-hydroxy-2-methyl-3-(tetrazol-1-yl)propoxy]phenyl]methanone is sourced from PubChem (CID 155674505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).