1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H21F3N4O5S — CID 90101493

IUPAC1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2COC2)cnc1OCC1CC1
InChIInChI=1S/C20H21F3N4O5S/c21-20(22,23)13-2-1-3-14(6-13)25-19(28)26-17-7-16(33(29,30)27-15-10-31-11-15)8-24-18(17)32-9-12-4-5-12/h1-3,6-8,12,15,27H,4-5,9-11H2,(H2,25,26,28)
InChIKeyVYKGQNSFTAYADY-UHFFFAOYSA-N
MW486.47 g/mol
LogP3.21
Rot. Bonds8

About 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90101493) has the molecular formula C20H21F3N4O5S and a molecular weight of 486.47 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90101493
Molecular FormulaC20H21F3N4O5S
Molecular Weight486.47 g/mol
Exact Mass486.12
IUPAC Name1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2COC2)cnc1OCC1CC1
InChIInChI=1S/C20H21F3N4O5S/c21-20(22,23)13-2-1-3-14(6-13)25-19(28)26-17-7-16(33(29,30)27-15-10-31-11-15)8-24-18(17)32-9-12-4-5-12/h1-3,6-8,12,15,27H,4-5,9-11H2,(H2,25,26,28)
InChIKeyVYKGQNSFTAYADY-UHFFFAOYSA-N
XLogP3.21
TPSA118.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.47
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90101493) is 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2COC2)cnc1OCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VYKGQNSFTAYADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O5S/c21-20(22,23)13-2-1-3-14(6-13)25-19(28)26-17-7-16(33(29,30)27-15-10-31-11-15)8-24-18(17)32-9-12-4-5-12/h1-3,6-8,12,15,27H,4-5,9-11H2,(H2,25,26,28).
What are the key properties of 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 486.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)-5-(oxetan-3-ylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90101493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).