(4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone

C17H24F3N5O — CID 57442308

IUPAC(4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone
SMILESCC(C)N1CCN(C(=O)[C@H]2CCN(c3cnc(C(F)(F)F)nc3)C2)CC1
InChIInChI=1S/C17H24F3N5O/c1-12(2)23-5-7-24(8-6-23)15(26)13-3-4-25(11-13)14-9-21-16(22-10-14)17(18,19)20/h9-10,12-13H,3-8,11H2,1-2H3/t13-/m0/s1
InChIKeyVJZWGYSVNQTUQK-ZDUSSCGKSA-N
MW371.41 g/mol
LogP1.87
Rot. Bonds3

About (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone

(4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone (PubChem CID 57442308) has the molecular formula C17H24F3N5O and a molecular weight of 371.41 g/mol. Its IUPAC name is (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone
PubChem CID57442308
Molecular FormulaC17H24F3N5O
Molecular Weight371.41 g/mol
Exact Mass371.19
IUPAC Name(4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone
SMILESCC(C)N1CCN(C(=O)[C@H]2CCN(c3cnc(C(F)(F)F)nc3)C2)CC1
InChIInChI=1S/C17H24F3N5O/c1-12(2)23-5-7-24(8-6-23)15(26)13-3-4-25(11-13)14-9-21-16(22-10-14)17(18,19)20/h9-10,12-13H,3-8,11H2,1-2H3/t13-/m0/s1
InChIKeyVJZWGYSVNQTUQK-ZDUSSCGKSA-N
XLogP1.87
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone?
The IUPAC name of (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone (CID 57442308) is (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone?
The canonical SMILES for (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone is CC(C)N1CCN(C(=O)[C@H]2CCN(c3cnc(C(F)(F)F)nc3)C2)CC1.
What is the InChIKey of (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone?
The InChIKey is VJZWGYSVNQTUQK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24F3N5O/c1-12(2)23-5-7-24(8-6-23)15(26)13-3-4-25(11-13)14-9-21-16(22-10-14)17(18,19)20/h9-10,12-13H,3-8,11H2,1-2H3/t13-/m0/s1.
What are the key properties of (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone?
(4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone has a molecular weight of 371.41 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylpiperazin-1-yl)-[(3S)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolidin-3-yl]methanone is sourced from PubChem (CID 57442308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).