(4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

C13H20F3N3O — CID 63710582

IUPAC(4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESC=CCN1CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C13H20F3N3O/c1-2-5-18-6-8-19(9-7-18)11(20)12(13(14,15)16)3-4-17-10-12/h2,17H,1,3-10H2
InChIKeyFVCIJAKCMFTNLN-UHFFFAOYSA-N
MW291.32 g/mol
LogP0.86
Rot. Bonds3

About (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone

(4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (PubChem CID 63710582) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
PubChem CID63710582
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name(4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
SMILESC=CCN1CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1
InChIInChI=1S/C13H20F3N3O/c1-2-5-18-6-8-19(9-7-18)11(20)12(13(14,15)16)3-4-17-10-12/h2,17H,1,3-10H2
InChIKeyFVCIJAKCMFTNLN-UHFFFAOYSA-N
XLogP0.86
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The IUPAC name of (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone (CID 63710582) is (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is C=CCN1CCN(C(=O)C2(C(F)(F)F)CCNC2)CC1.
What is the InChIKey of (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
The InChIKey is FVCIJAKCMFTNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-2-5-18-6-8-19(9-7-18)11(20)12(13(14,15)16)3-4-17-10-12/h2,17H,1,3-10H2.
What are the key properties of (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone?
(4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone has a molecular weight of 291.32 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-prop-2-enylpiperazin-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 63710582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).