1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

C24H24F4N4O3S — CID 45270273

IUPAC1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24F4N4O3S/c25-19-3-7-22(8-4-19)36(34,35)30-23(33)29-20-10-12-31(13-11-20)15-17-9-14-32(16-17)21-5-1-18(2-6-21)24(26,27)28/h1-9,14,16,20H,10-13,15H2,(H2,29,30,33)
InChIKeyXBDMIZPXBXWGEP-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.29
Rot. Bonds6

About 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea

1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (PubChem CID 45270273) has the molecular formula C24H24F4N4O3S and a molecular weight of 524.54 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
PubChem CID45270273
Molecular FormulaC24H24F4N4O3S
Molecular Weight524.54 g/mol
Exact Mass524.15
IUPAC Name1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
SMILESO=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H24F4N4O3S/c25-19-3-7-22(8-4-19)36(34,35)30-23(33)29-20-10-12-31(13-11-20)15-17-9-14-32(16-17)21-5-1-18(2-6-21)24(26,27)28/h1-9,14,16,20H,10-13,15H2,(H2,29,30,33)
InChIKeyXBDMIZPXBXWGEP-UHFFFAOYSA-N
XLogP4.29
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea with MolForge

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Related Compounds

Torasemide
CID 41781
3-(1,1-Dioxo-1lambda6-thiomorpholin-4-yl)-azetidine-1-carboxylic acid{1-[1-(4-trifluoromethyl-phenyl)-1H-pyrrol-3-ylmethyl]-piperidin-4-yl}-amide
CID 11635230
1-benzhydryl-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 11706442
1-(3-fluorobenzyl)-3-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)urea
CID 11712583
1-[4-(Phenylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610210
1-[(5-Fluoro-3-pyridinyl)methyl]-3-(4-piperidin-1-ylsulfonylphenyl)urea
CID 66610375
1-[4-(Butylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610702
1-(4-Piperidin-1-ylsulfonylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 66610798
1-[4-(4-Methylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610852
1-(Pyridin-3-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)urea
CID 66611001
3-[4-(Diethylsulfamoyl)phenyl]-1-[(pyridin-3-yl)methyl]urea
CID 66611017
1-(4-Piperidin-1-ylsulfonylphenyl)-3-(2-pyridin-3-ylethyl)urea
CID 66611089

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea (CID 45270273) is 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is O=C(NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
The InChIKey is XBDMIZPXBXWGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N4O3S/c25-19-3-7-22(8-4-19)36(34,35)30-23(33)29-20-10-12-31(13-11-20)15-17-9-14-32(16-17)21-5-1-18(2-6-21)24(26,27)28/h1-9,14,16,20H,10-13,15H2,(H2,29,30,33).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea?
1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea has a molecular weight of 524.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea is sourced from PubChem (CID 45270273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).