[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

C17H20F3N5O — CID 70781913

IUPAC[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc[nH]3)CC2)n1
InChIInChI=1S/C17H20F3N5O/c1-11(2)13-10-14(17(18,19)20)23-16(22-13)25-8-6-24(7-9-25)15(26)12-4-3-5-21-12/h3-5,10-11,21H,6-9H2,1-2H3
InChIKeyFCEXSAXPJBLADY-UHFFFAOYSA-N
MW367.38 g/mol
LogP2.91
Rot. Bonds3

About [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone

[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 70781913) has the molecular formula C17H20F3N5O and a molecular weight of 367.38 g/mol. Its IUPAC name is [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID70781913
Molecular FormulaC17H20F3N5O
Molecular Weight367.38 g/mol
Exact Mass367.16
IUPAC Name[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCC(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc[nH]3)CC2)n1
InChIInChI=1S/C17H20F3N5O/c1-11(2)13-10-14(17(18,19)20)23-16(22-13)25-8-6-24(7-9-25)15(26)12-4-3-5-21-12/h3-5,10-11,21H,6-9H2,1-2H3
InChIKeyFCEXSAXPJBLADY-UHFFFAOYSA-N
XLogP2.91
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 70781913) is [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is CC(C)c1cc(C(F)(F)F)nc(N2CCN(C(=O)c3ccc[nH]3)CC2)n1.
What is the InChIKey of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is FCEXSAXPJBLADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O/c1-11(2)13-10-14(17(18,19)20)23-16(22-13)25-8-6-24(7-9-25)15(26)12-4-3-5-21-12/h3-5,10-11,21H,6-9H2,1-2H3.
What are the key properties of [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 367.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-propan-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 70781913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).