(3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C12H20F3N3O — CID 63141577

IUPAC(3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(CC(F)(F)F)CC2)CCNC1
InChIInChI=1S/C12H20F3N3O/c1-11(2-3-16-8-11)10(19)18-6-4-17(5-7-18)9-12(13,14)15/h16H,2-9H2,1H3
InChIKeyKRXZNRKWOCNOPA-UHFFFAOYSA-N
MW279.31 g/mol
LogP0.69
Rot. Bonds2

About (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

(3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 63141577) has the molecular formula C12H20F3N3O and a molecular weight of 279.31 g/mol. Its IUPAC name is (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID63141577
Molecular FormulaC12H20F3N3O
Molecular Weight279.31 g/mol
Exact Mass279.16
IUPAC Name(3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCC1(C(=O)N2CCN(CC(F)(F)F)CC2)CCNC1
InChIInChI=1S/C12H20F3N3O/c1-11(2-3-16-8-11)10(19)18-6-4-17(5-7-18)9-12(13,14)15/h16H,2-9H2,1H3
InChIKeyKRXZNRKWOCNOPA-UHFFFAOYSA-N
XLogP0.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 63141577) is (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is CC1(C(=O)N2CCN(CC(F)(F)F)CC2)CCNC1.
What is the InChIKey of (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is KRXZNRKWOCNOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O/c1-11(2-3-16-8-11)10(19)18-6-4-17(5-7-18)9-12(13,14)15/h16H,2-9H2,1H3.
What are the key properties of (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
(3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 279.31 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpyrrolidin-3-yl)-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 63141577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).