[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C21H31FN2O2 — CID 11959935

IUPAC[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCCCCCF)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C21H31FN2O2/c22-12-2-1-5-16-26-20-10-8-18(9-11-20)21(25)24-15-6-7-19(24)17-23-13-3-4-14-23/h8-11,19H,1-7,12-17H2
InChIKeyBXXZIYDTJSQLJV-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.91
Rot. Bonds9

About [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 11959935) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID11959935
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESO=C(c1ccc(OCCCCCF)cc1)N1CCCC1CN1CCCC1
InChIInChI=1S/C21H31FN2O2/c22-12-2-1-5-16-26-20-10-8-18(9-11-20)21(25)24-15-6-7-19(24)17-23-13-3-4-14-23/h8-11,19H,1-7,12-17H2
InChIKeyBXXZIYDTJSQLJV-UHFFFAOYSA-N
XLogP3.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 11960425
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
CID 150165105
[4-(pyridin-2-ylmethoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11617548
[4-(difluoromethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 90649899
cyclopropyl-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]methanone
CID 11965206
(4-bromophenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965129
[2-(aminomethyl)pyrrolidin-1-yl]-(4-butoxyphenyl)methanone;hydrochloride
CID 119631878

Frequently Asked Questions

What is the IUPAC name of [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 11959935) is [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is O=C(c1ccc(OCCCCCF)cc1)N1CCCC1CN1CCCC1.
What is the InChIKey of [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BXXZIYDTJSQLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c22-12-2-1-5-16-26-20-10-8-18(9-11-20)21(25)24-15-6-7-19(24)17-23-13-3-4-14-23/h8-11,19H,1-7,12-17H2.
What are the key properties of [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 362.49 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 11959935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).