ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione

C22H30F3N3O2 — CID 143550833

IUPACethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione
SMILESCC.Cc1cn(CCCN2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24F3N3O2.C2H6/c1-14-12-26(19(28)24-18(14)27)9-2-8-25-10-7-16(13-25)11-15-3-5-17(6-4-15)20(21,22)23;1-2/h3-6,12,16H,2,7-11,13H2,1H3,(H,24,27,28);1-2H3
InChIKeyBAFKWUWNEZNLBR-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.84
Rot. Bonds6

About ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione

ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione (PubChem CID 143550833) has the molecular formula C22H30F3N3O2 and a molecular weight of 425.50 g/mol. Its IUPAC name is ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Nameethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione
PubChem CID143550833
Molecular FormulaC22H30F3N3O2
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Nameethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione
SMILESCC.Cc1cn(CCCN2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c(=O)[nH]c1=O
InChIInChI=1S/C20H24F3N3O2.C2H6/c1-14-12-26(19(28)24-18(14)27)9-2-8-25-10-7-16(13-25)11-15-3-5-17(6-4-15)20(21,22)23;1-2/h3-6,12,16H,2,7-11,13H2,1H3,(H,24,27,28);1-2H3
InChIKeyBAFKWUWNEZNLBR-UHFFFAOYSA-N
XLogP3.84
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione?
The IUPAC name of ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione (CID 143550833) is ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione.
What is the SMILES notation for ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione?
The canonical SMILES for ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione is CC.Cc1cn(CCCN2CCC(Cc3ccc(C(F)(F)F)cc3)C2)c(=O)[nH]c1=O.
What is the InChIKey of ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione?
The InChIKey is BAFKWUWNEZNLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2.C2H6/c1-14-12-26(19(28)24-18(14)27)9-2-8-25-10-7-16(13-25)11-15-3-5-17(6-4-15)20(21,22)23;1-2/h3-6,12,16H,2,7-11,13H2,1H3,(H,24,27,28);1-2H3.
What are the key properties of ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione?
ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione has a molecular weight of 425.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methyl-1-[3-[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl]propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 143550833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).