[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C22H30F4N2O4 — CID 11960425

IUPAC[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(OCCCCF)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C20H29FN2O2.C2HF3O2/c21-11-1-4-15-25-19-9-7-17(8-10-19)20(24)23-14-5-6-18(23)16-22-12-2-3-13-22;3-2(4,5)1(6)7/h7-10,18H,1-6,11-16H2;(H,6,7)/t18-;/m0./s1
InChIKeyZCEIAEUVCGWEFL-FERBBOLQSA-N
MW462.48 g/mol
LogP4.15
Rot. Bonds8

About [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid

[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 11960425) has the molecular formula C22H30F4N2O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID11960425
Molecular FormulaC22H30F4N2O4
Molecular Weight462.48 g/mol
Exact Mass462.21
IUPAC Name[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccc(OCCCCF)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C20H29FN2O2.C2HF3O2/c21-11-1-4-15-25-19-9-7-17(8-10-19)20(24)23-14-5-6-18(23)16-22-12-2-3-13-22;3-2(4,5)1(6)7/h7-10,18H,1-6,11-16H2;(H,6,7)/t18-;/m0./s1
InChIKeyZCEIAEUVCGWEFL-FERBBOLQSA-N
XLogP4.15
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
CID 11960424
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
[4-(3-piperidin-1-ylpropoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640597
[4-[3-(cyclopentylamino)propoxy]phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 59640628
2-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenoxy]ethyl benzoate
CID 150165105
(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[4-(trifluoromethylsulfonyl)phenyl]methoxy]phenyl]methanone
CID 11634663
[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methanone
CID 11640613
[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

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 11960425) is [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccc(OCCCCF)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZCEIAEUVCGWEFL-FERBBOLQSA-N. The full InChI is InChI=1S/C20H29FN2O2.C2HF3O2/c21-11-1-4-15-25-19-9-7-17(8-10-19)20(24)23-14-5-6-18(23)16-22-12-2-3-13-22;3-2(4,5)1(6)7/h7-10,18H,1-6,11-16H2;(H,6,7)/t18-;/m0./s1.
What are the key properties of [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
[4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 462.48 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorobutoxy)phenyl]-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11960425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).