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

C21H24F3N5O5S — CID 118458393

IUPAC1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C21H24F3N5O5S/c22-21(23,24)15-2-1-3-16(12-15)26-20(30)27-18-13-17(35(31,32)29-6-10-34-11-7-29)14-25-19(18)28-4-8-33-9-5-28/h1-3,12-14H,4-11H2,(H2,26,27,30)
InChIKeySOBGMSLHDCLNFQ-UHFFFAOYSA-N
MW515.51 g/mol
LogP2.60
Rot. Bonds5

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

1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 118458393) has the molecular formula C21H24F3N5O5S and a molecular weight of 515.51 g/mol. Its IUPAC name is 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID118458393
Molecular FormulaC21H24F3N5O5S
Molecular Weight515.51 g/mol
Exact Mass515.15
IUPAC Name1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)cnc1N1CCOCC1
InChIInChI=1S/C21H24F3N5O5S/c22-21(23,24)15-2-1-3-16(12-15)26-20(30)27-18-13-17(35(31,32)29-6-10-34-11-7-29)14-25-19(18)28-4-8-33-9-5-28/h1-3,12-14H,4-11H2,(H2,26,27,30)
InChIKeySOBGMSLHDCLNFQ-UHFFFAOYSA-N
XLogP2.60
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.51
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 118458393) is 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)N2CCOCC2)cnc1N1CCOCC1.
What is the InChIKey of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SOBGMSLHDCLNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O5S/c22-21(23,24)15-2-1-3-16(12-15)26-20(30)27-18-13-17(35(31,32)29-6-10-34-11-7-29)14-25-19(18)28-4-8-33-9-5-28/h1-3,12-14H,4-11H2,(H2,26,27,30).
What are the key properties of 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 515.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-3-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 118458393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).