1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione

C24H25F2N3O5S — CID 67021760

IUPAC1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C24H25F2N3O5S/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-3-12-29(21)35(33,34)14-4-11-28-13-10-22(30)27-23(28)31/h1-2,5-8,10,13,15-16,21,32H,3-4,9,11-12,14H2,(H,27,30,31)
InChIKeyMTEJEQAHGHQUCJ-UHFFFAOYSA-N
MW505.54 g/mol
LogP1.94
Rot. Bonds8

About 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione

1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione (PubChem CID 67021760) has the molecular formula C24H25F2N3O5S and a molecular weight of 505.54 g/mol. Its IUPAC name is 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
PubChem CID67021760
Molecular FormulaC24H25F2N3O5S
Molecular Weight505.54 g/mol
Exact Mass505.15
IUPAC Name1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2cccc(F)c2)c(=O)[nH]1
InChIInChI=1S/C24H25F2N3O5S/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-3-12-29(21)35(33,34)14-4-11-28-13-10-22(30)27-23(28)31/h1-2,5-8,10,13,15-16,21,32H,3-4,9,11-12,14H2,(H,27,30,31)
InChIKeyMTEJEQAHGHQUCJ-UHFFFAOYSA-N
XLogP1.94
TPSA112.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione (CID 67021760) is 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione is O=c1ccn(CCCS(=O)(=O)N2CCCC2C(O)(c2cccc(F)c2)c2cccc(F)c2)c(=O)[nH]1.
What is the InChIKey of 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
The InChIKey is MTEJEQAHGHQUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O5S/c25-19-7-1-5-17(15-19)24(32,18-6-2-8-20(26)16-18)21-9-3-12-29(21)35(33,34)14-4-11-28-13-10-22(30)27-23(28)31/h1-2,5-8,10,13,15-16,21,32H,3-4,9,11-12,14H2,(H,27,30,31).
What are the key properties of 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione?
1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione has a molecular weight of 505.54 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[bis(3-fluorophenyl)-hydroxymethyl]pyrrolidin-1-yl]sulfonylpropyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67021760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).