1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

C20H22F3N5O4S — CID 137483117

IUPAC1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)cnc1N1CCOCC1
InChIInChI=1S/C20H22F3N5O4S/c21-20(22,23)13-2-1-3-15(10-13)25-19(29)26-17-11-16(33(30,31)27-14-4-5-14)12-24-18(17)28-6-8-32-9-7-28/h1-3,10-12,14,27H,4-9H2,(H2,25,26,29)
InChIKeyPWXKROSEQWPBQP-UHFFFAOYSA-N
MW485.49 g/mol
LogP3.02
Rot. Bonds6

About 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 137483117) has the molecular formula C20H22F3N5O4S and a molecular weight of 485.49 g/mol. Its IUPAC name is 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID137483117
Molecular FormulaC20H22F3N5O4S
Molecular Weight485.49 g/mol
Exact Mass485.13
IUPAC Name1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)cnc1N1CCOCC1
InChIInChI=1S/C20H22F3N5O4S/c21-20(22,23)13-2-1-3-15(10-13)25-19(29)26-17-11-16(33(30,31)27-14-4-5-14)12-24-18(17)28-6-8-32-9-7-28/h1-3,10-12,14,27H,4-9H2,(H2,25,26,29)
InChIKeyPWXKROSEQWPBQP-UHFFFAOYSA-N
XLogP3.02
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 137483117) is 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)cnc1N1CCOCC1.
What is the InChIKey of 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PWXKROSEQWPBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4S/c21-20(22,23)13-2-1-3-15(10-13)25-19(29)26-17-11-16(33(30,31)27-14-4-5-14)12-24-18(17)28-6-8-32-9-7-28/h1-3,10-12,14,27H,4-9H2,(H2,25,26,29).
What are the key properties of 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 485.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclopropylsulfamoyl)-2-morpholin-4-yl-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 137483117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).