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

C19H18F6N4O4S — CID 90101463

IUPAC1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)cnc1OCC1CC1
InChIInChI=1S/C19H18F6N4O4S/c20-18(21,22)10-27-34(31,32)14-7-15(16(26-8-14)33-9-11-4-5-11)29-17(30)28-13-3-1-2-12(6-13)19(23,24)25/h1-3,6-8,11,27H,4-5,9-10H2,(H2,28,29,30)
InChIKeyDDKQRTXMMDUUIN-UHFFFAOYSA-N
MW512.43 g/mol
LogP4.37
Rot. Bonds8

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

1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90101463) 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)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90101463
Molecular FormulaC19H18F6N4O4S
Molecular Weight512.43 g/mol
Exact Mass512.10
IUPAC Name1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)cnc1OCC1CC1
InChIInChI=1S/C19H18F6N4O4S/c20-18(21,22)10-27-34(31,32)14-7-15(16(26-8-14)33-9-11-4-5-11)29-17(30)28-13-3-1-2-12(6-13)19(23,24)25/h1-3,6-8,11,27H,4-5,9-10H2,(H2,28,29,30)
InChIKeyDDKQRTXMMDUUIN-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

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Related Compounds

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CID 90101712
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CID 90145446
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CID 118033551
CID 118033551
CID 90101590
CID 90101590
CID 66883113
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CID 66883153
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CID 66883398
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90101463) is 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NCC(F)(F)F)cnc1OCC1CC1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is DDKQRTXMMDUUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O4S/c20-18(21,22)10-27-34(31,32)14-7-15(16(26-8-14)33-9-11-4-5-11)29-17(30)28-13-3-1-2-12(6-13)19(23,24)25/h1-3,6-8,11,27H,4-5,9-10H2,(H2,28,29,30).
What are the key properties of 1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-(cyclopropylmethoxy)-5-(2,2,2-trifluoroethylsulfamoyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]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)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90101463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).