ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene

C22H32F3N3O2 — CID 142498978

IUPACethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene
SMILESCC.CCC.Cc1cc(C(=O)O)nc(N2CCCC2)n1.FC(F)(F)c1ccccc1
InChIInChI=1S/C10H13N3O2.C7H5F3.C3H8.C2H6/c1-7-6-8(9(14)15)12-10(11-7)13-4-2-3-5-13;8-7(9,10)6-4-2-1-3-5-6;1-3-2;1-2/h6H,2-5H2,1H3,(H,14,15);1-5H;3H2,1-2H3;1-2H3
InChIKeyOAFISHJCXOXSCR-UHFFFAOYSA-N
MW427.51 g/mol
LogP6.23
Rot. Bonds2

About ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene

ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene (PubChem CID 142498978) has the molecular formula C22H32F3N3O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene.

Molecular Properties

Compound Nameethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene
PubChem CID142498978
Molecular FormulaC22H32F3N3O2
Molecular Weight427.51 g/mol
Exact Mass427.24
IUPAC Nameethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene
SMILESCC.CCC.Cc1cc(C(=O)O)nc(N2CCCC2)n1.FC(F)(F)c1ccccc1
InChIInChI=1S/C10H13N3O2.C7H5F3.C3H8.C2H6/c1-7-6-8(9(14)15)12-10(11-7)13-4-2-3-5-13;8-7(9,10)6-4-2-1-3-5-6;1-3-2;1-2/h6H,2-5H2,1H3,(H,14,15);1-5H;3H2,1-2H3;1-2H3
InChIKeyOAFISHJCXOXSCR-UHFFFAOYSA-N
XLogP6.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene?
The IUPAC name of ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene (CID 142498978) is ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene.
What is the SMILES notation for ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene?
The canonical SMILES for ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene is CC.CCC.Cc1cc(C(=O)O)nc(N2CCCC2)n1.FC(F)(F)c1ccccc1.
What is the InChIKey of ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene?
The InChIKey is OAFISHJCXOXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2.C7H5F3.C3H8.C2H6/c1-7-6-8(9(14)15)12-10(11-7)13-4-2-3-5-13;8-7(9,10)6-4-2-1-3-5-6;1-3-2;1-2/h6H,2-5H2,1H3,(H,14,15);1-5H;3H2,1-2H3;1-2H3.
What are the key properties of ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene?
ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene has a molecular weight of 427.51 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methyl-2-pyrrolidin-1-ylpyrimidine-4-carboxylic acid;propane;trifluoromethylbenzene is sourced from PubChem (CID 142498978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).