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

C23H26FN5O2 — CID 139351618

IUPAC[4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1
InChIInChI=1S/C23H26FN5O2/c1-23(2,14-29-16-25-26-27-29)15-31-21-9-5-18(6-10-21)22(30)28-12-11-19(13-28)17-3-7-20(24)8-4-17/h3-10,16,19H,11-15H2,1-2H3/t19-/m0/s1
InChIKeyRAPVKRZNGNQGCW-IBGZPJMESA-N
MW423.49 g/mol
LogP3.55
Rot. Bonds7

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

[4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (PubChem CID 139351618) has the molecular formula C23H26FN5O2 and a molecular weight of 423.49 g/mol. Its IUPAC name is [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
PubChem CID139351618
Molecular FormulaC23H26FN5O2
Molecular Weight423.49 g/mol
Exact Mass423.21
IUPAC Name[4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone
SMILESCC(C)(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1
InChIInChI=1S/C23H26FN5O2/c1-23(2,14-29-16-25-26-27-29)15-31-21-9-5-18(6-10-21)22(30)28-12-11-19(13-28)17-3-7-20(24)8-4-17/h3-10,16,19H,11-15H2,1-2H3/t19-/m0/s1
InChIKeyRAPVKRZNGNQGCW-IBGZPJMESA-N
XLogP3.55
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone (CID 139351618) is [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is CC(C)(COc1ccc(C(=O)N2CC[C@H](c3ccc(F)cc3)C2)cc1)Cn1cnnn1.
What is the InChIKey of [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
The InChIKey is RAPVKRZNGNQGCW-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN5O2/c1-23(2,14-29-16-25-26-27-29)15-31-21-9-5-18(6-10-21)22(30)28-12-11-19(13-28)17-3-7-20(24)8-4-17/h3-10,16,19H,11-15H2,1-2H3/t19-/m0/s1.
What are the key properties of [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone?
[4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone has a molecular weight of 423.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-dimethyl-3-(tetrazol-1-yl)propoxy]phenyl]-[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 139351618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).