1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione

C18H26F3N3O5S — CID 160609589

IUPAC1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione
SMILESCCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC(F)(F)F)c[nH]1
InChIInChI=1S/C18H26F3N3O5S/c1-2-13(15-8-14(9-22-15)29-12-18(19,20)21)11-30(27,28)7-5-3-4-6-24-10-16(25)23-17(24)26/h8-9,13,22H,2-7,10-12H2,1H3,(H,23,25,26)
InChIKeyRFILSRXEBLRQGD-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.59
Rot. Bonds12

About 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione

1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione (PubChem CID 160609589) has the molecular formula C18H26F3N3O5S and a molecular weight of 453.48 g/mol. Its IUPAC name is 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione
PubChem CID160609589
Molecular FormulaC18H26F3N3O5S
Molecular Weight453.48 g/mol
Exact Mass453.15
IUPAC Name1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione
SMILESCCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC(F)(F)F)c[nH]1
InChIInChI=1S/C18H26F3N3O5S/c1-2-13(15-8-14(9-22-15)29-12-18(19,20)21)11-30(27,28)7-5-3-4-6-24-10-16(25)23-17(24)26/h8-9,13,22H,2-7,10-12H2,1H3,(H,23,25,26)
InChIKeyRFILSRXEBLRQGD-UHFFFAOYSA-N
XLogP2.59
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
The IUPAC name of 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione (CID 160609589) is 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione is CCC(CS(=O)(=O)CCCCCN1CC(=O)NC1=O)c1cc(OCC(F)(F)F)c[nH]1.
What is the InChIKey of 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
The InChIKey is RFILSRXEBLRQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O5S/c1-2-13(15-8-14(9-22-15)29-12-18(19,20)21)11-30(27,28)7-5-3-4-6-24-10-16(25)23-17(24)26/h8-9,13,22H,2-7,10-12H2,1H3,(H,23,25,26).
What are the key properties of 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione?
1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione has a molecular weight of 453.48 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrol-2-yl]butylsulfonyl]pentyl]imidazolidine-2,4-dione is sourced from PubChem (CID 160609589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).