[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone

C20H27F3N2O2 — CID 11960424

IUPAC[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCCC(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)10-4-14-27-18-8-6-16(7-9-18)19(26)25-13-3-5-17(25)15-24-11-1-2-12-24/h6-9,17H,1-5,10-15H2/t17-/m0/s1
InChIKeyVDROVJDNOAAKFO-KRWDZBQOSA-N
MW384.44 g/mol
LogP4.11
Rot. Bonds7

About [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone

[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone (PubChem CID 11960424) has the molecular formula C20H27F3N2O2 and a molecular weight of 384.44 g/mol. Its IUPAC name is [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
PubChem CID11960424
Molecular FormulaC20H27F3N2O2
Molecular Weight384.44 g/mol
Exact Mass384.20
IUPAC Name[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCCC(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C20H27F3N2O2/c21-20(22,23)10-4-14-27-18-8-6-16(7-9-18)19(26)25-13-3-5-17(25)15-24-11-1-2-12-24/h6-9,17H,1-5,10-15H2/t17-/m0/s1
InChIKeyVDROVJDNOAAKFO-KRWDZBQOSA-N
XLogP4.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.11
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-(5-fluoropentoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11959935
[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
[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
[(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-(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone?
The IUPAC name of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone (CID 11960424) is [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone?
The canonical SMILES for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone is O=C(c1ccc(OCCCC(F)(F)F)cc1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone?
The InChIKey is VDROVJDNOAAKFO-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27F3N2O2/c21-20(22,23)10-4-14-27-18-8-6-16(7-9-18)19(26)25-13-3-5-17(25)15-24-11-1-2-12-24/h6-9,17H,1-5,10-15H2/t17-/m0/s1.
What are the key properties of [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone?
[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone has a molecular weight of 384.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-[4-(4,4,4-trifluorobutoxy)phenyl]methanone is sourced from PubChem (CID 11960424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).