[1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

C21H27F3N2O2 — CID 155199196

IUPAC[1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(C2CCOCC2)C1)N1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)18-3-1-15(2-4-18)16-5-10-26(13-16)20(27)17-6-9-25(14-17)19-7-11-28-12-8-19/h1-4,16-17,19H,5-14H2
InChIKeyKDYQQEVAPOIDHD-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.52
Rot. Bonds3

About [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone

[1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (PubChem CID 155199196) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
PubChem CID155199196
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name[1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCN(C2CCOCC2)C1)N1CCC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H27F3N2O2/c22-21(23,24)18-3-1-15(2-4-18)16-5-10-26(13-16)20(27)17-6-9-25(14-17)19-7-11-28-12-8-19/h1-4,16-17,19H,5-14H2
InChIKeyKDYQQEVAPOIDHD-UHFFFAOYSA-N
XLogP3.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone (CID 155199196) is [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is O=C(C1CCN(C2CCOCC2)C1)N1CCC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
The InChIKey is KDYQQEVAPOIDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c22-21(23,24)18-3-1-15(2-4-18)16-5-10-26(13-16)20(27)17-6-9-25(14-17)19-7-11-28-12-8-19/h1-4,16-17,19H,5-14H2.
What are the key properties of [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone?
[1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone has a molecular weight of 396.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-4-yl)pyrrolidin-3-yl]-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 155199196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).