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

C19H18F6N4O4S — CID 90101712

IUPAC1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1OCC1CC1
InChIInChI=1S/C19H18F6N4O4S/c20-18(21,22)10-27-34(31,32)13-3-4-15(33-9-11-1-2-11)14(8-13)28-17(30)29-16-7-12(5-6-26-16)19(23,24)25/h3-8,11,27H,1-2,9-10H2,(H2,26,28,29,30)
InChIKeyFICQWQHHXSAQKK-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.37
Rot. Bonds8

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

1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 90101712) has the molecular formula C19H18F6N4O4S and a molecular weight of 512.43 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID90101712
Molecular FormulaC19H18F6N4O4S
Molecular Weight512.43 g/mol
Exact Mass512.10
IUPAC Name1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccn1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1OCC1CC1
InChIInChI=1S/C19H18F6N4O4S/c20-18(21,22)10-27-34(31,32)13-3-4-15(33-9-11-1-2-11)14(8-13)28-17(30)29-16-7-12(5-6-26-16)19(23,24)25/h3-8,11,27H,1-2,9-10H2,(H2,26,28,29,30)
InChIKeyFICQWQHHXSAQKK-UHFFFAOYSA-N
XLogP4.37
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.43
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[2-(oxolan-2-ylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90100560
1-[2-(oxan-2-yl)-5-propylsulfonylphenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 147698869
1-[2-ethylsulfinyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101232
1-[2-[(1-methylpiperidin-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-3-(5-methylpyrazin-2-yl)urea
CID 11625981
1-cyclopentyl-3-[2-phenyl-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]urea
CID 137483114
2-hydrazinyl-N-(2,2,2-trifluoroethyl)pyridine-4-sulfonamide
CID 61004239
4-(cyclopropylmethoxy)-N-(oxetan-3-yl)-3-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]benzenesulfonamide
CID 158322174
4-[[[4-(trifluoromethyl)-2-pyridinyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79526027
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
[4-(trifluoromethyl)-2-pyridinyl]carbamic acid
CID 67479537
1-(2-methylsulfanylethyl)-3-[4-(trifluoromethyl)-2-pyridinyl]urea
CID 154798205
4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoylamino]butanoic acid
CID 122089424

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea (CID 90101712) is 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is O=C(Nc1cc(C(F)(F)F)ccn1)Nc1cc(S(=O)(=O)NCC(F)(F)F)ccc1OCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is FICQWQHHXSAQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O4S/c20-18(21,22)10-27-34(31,32)13-3-4-15(33-9-11-1-2-11)14(8-13)28-17(30)29-16-7-12(5-6-26-16)19(23,24)25/h3-8,11,27H,1-2,9-10H2,(H2,26,28,29,30).
What are the key properties of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea?
1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 512.43 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)phenyl]-3-[4-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 90101712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).