1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea

C21H16F6N4O3S — CID 90145431

IUPAC1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea
SMILESO=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)Nc1ccncc1C(F)(F)F
InChIInChI=1S/C21H16F6N4O3S/c22-20(23,24)12-29-35(33,34)14-6-7-15(13-4-2-1-3-5-13)18(10-14)31-19(32)30-17-8-9-28-11-16(17)21(25,26)27/h1-11,29H,12H2,(H2,28,30,31,32)
InChIKeyMQIWWWWZVVFCAF-UHFFFAOYSA-N
MW518.44 g/mol
LogP5.25
Rot. Bonds6

About 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea

1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 90145431) has the molecular formula C21H16F6N4O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea
PubChem CID90145431
Molecular FormulaC21H16F6N4O3S
Molecular Weight518.44 g/mol
Exact Mass518.08
IUPAC Name1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea
SMILESO=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)Nc1ccncc1C(F)(F)F
InChIInChI=1S/C21H16F6N4O3S/c22-20(23,24)12-29-35(33,34)14-6-7-15(13-4-2-1-3-5-13)18(10-14)31-19(32)30-17-8-9-28-11-16(17)21(25,26)27/h1-11,29H,12H2,(H2,28,30,31,32)
InChIKeyMQIWWWWZVVFCAF-UHFFFAOYSA-N
XLogP5.25
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.44
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(Phenylsulfamoyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610210
1-[4-(Benzylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 68248942
1-[4-[Benzyl(methyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222512
1-[4-(Phenylsulfamoyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222859
Desisopropyl butyl torsemide
CID 23276643
1-[1-Benzenesulfonyl-4-(4-pyridin-3-yl-phenyl)-piperidin-4-ylmethyl]-3-(2-fluoro-phenyl)-urea
CID 44389604
4-fluoro-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-ylcarbamoyl)benzenesulfonamide
CID 45270273
1-[4-[Methyl-[[3-(trifluoromethyl)phenyl]methyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928451
3-(4-{[(4-Fluorophenyl) methyl](methyl)sulfamoyl}phenyl)-1-(pyridin-3-ylmethyl)urea
CID 56928765
1-[4-(3,3-Difluoroazetidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 56928868
N-[4-[(4-propylphenyl)sulfonylamino]phenyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 57510631
1-[4-[[4-Methyl-3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610159

Frequently Asked Questions

What is the IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea?
The IUPAC name of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea (CID 90145431) is 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea.
What is the SMILES notation for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea?
The canonical SMILES for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea is O=C(Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1-c1ccccc1)Nc1ccncc1C(F)(F)F.
What is the InChIKey of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea?
The InChIKey is MQIWWWWZVVFCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3S/c22-20(23,24)12-29-35(33,34)14-6-7-15(13-4-2-1-3-5-13)18(10-14)31-19(32)30-17-8-9-28-11-16(17)21(25,26)27/h1-11,29H,12H2,(H2,28,30,31,32).
What are the key properties of 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea?
1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 518.44 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 90145431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).