1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea

C24H23F3N6O4S — CID 166376481

IUPAC1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)NC1CCN(c2ccccn2)C1
InChIInChI=1S/C24H23F3N6O4S/c25-24(26,27)17-6-4-7-18(14-17)32-38(36,37)20-8-3-5-16(13-20)22(34)30-31-23(35)29-19-10-12-33(15-19)21-9-1-2-11-28-21/h1-9,11,13-14,19,32H,10,12,15H2,(H,30,34)(H2,29,31,35)
InChIKeyWBJWOZIHJQOLQG-UHFFFAOYSA-N
MW548.55 g/mol
LogP3.12
Rot. Bonds6

About 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea

1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea (PubChem CID 166376481) has the molecular formula C24H23F3N6O4S and a molecular weight of 548.55 g/mol. Its IUPAC name is 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea.

Molecular Properties

Compound Name1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea
PubChem CID166376481
Molecular FormulaC24H23F3N6O4S
Molecular Weight548.55 g/mol
Exact Mass548.15
IUPAC Name1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea
SMILESO=C(NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)NC1CCN(c2ccccn2)C1
InChIInChI=1S/C24H23F3N6O4S/c25-24(26,27)17-6-4-7-18(14-17)32-38(36,37)20-8-3-5-16(13-20)22(34)30-31-23(35)29-19-10-12-33(15-19)21-9-1-2-11-28-21/h1-9,11,13-14,19,32H,10,12,15H2,(H,30,34)(H2,29,31,35)
InChIKeyWBJWOZIHJQOLQG-UHFFFAOYSA-N
XLogP3.12
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.55
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2546755
N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]-4-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 99875681
3-[[[(1R,2S)-2-methylcyclopropanecarbonyl]amino]carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 25391204
N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697085
N-(1-pyrimidin-2-ylpiperidin-4-yl)-3-(trifluoromethyl)benzamide
CID 55705190
3-[(furan-2-carbonylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2084455
3-[(3,3-dimethylbutanoylamino)carbamoyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 24541072
N-(1,3-thiazol-2-yl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 2376546
3-methoxy-N-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]benzamide
CID 99697550
N-(2,2,2-trifluoroethyl)-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 37064206
N-methoxy-3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzamide
CID 33101820
N-(4-fluorophenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 27255857

Frequently Asked Questions

What is the IUPAC name of 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea?
The IUPAC name of 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea (CID 166376481) is 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea.
What is the SMILES notation for 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea?
The canonical SMILES for 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea is O=C(NNC(=O)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)NC1CCN(c2ccccn2)C1.
What is the InChIKey of 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea?
The InChIKey is WBJWOZIHJQOLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O4S/c25-24(26,27)17-6-4-7-18(14-17)32-38(36,37)20-8-3-5-16(13-20)22(34)30-31-23(35)29-19-10-12-33(15-19)21-9-1-2-11-28-21/h1-9,11,13-14,19,32H,10,12,15H2,(H,30,34)(H2,29,31,35).
What are the key properties of 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea?
1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea has a molecular weight of 548.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-pyridin-2-ylpyrrolidin-3-yl)-3-[[3-[[3-(trifluoromethyl)phenyl]sulfamoyl]benzoyl]amino]urea is sourced from PubChem (CID 166376481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).