1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

C17H26F3N5O2 — CID 86931397

IUPAC1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCC(C)(CNC(=O)NCCNc1ccc(C(F)(F)F)cn1)N1CCOCC1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,25-7-9-27-10-8-25)12-24-15(26)22-6-5-21-14-4-3-13(11-23-14)17(18,19)20/h3-4,11H,5-10,12H2,1-2H3,(H,21,23)(H2,22,24,26)
InChIKeyTUBVOJUHQFJHPT-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.92
Rot. Bonds7

About 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea

1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (PubChem CID 86931397) has the molecular formula C17H26F3N5O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
PubChem CID86931397
Molecular FormulaC17H26F3N5O2
Molecular Weight389.42 g/mol
Exact Mass389.20
IUPAC Name1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea
SMILESCC(C)(CNC(=O)NCCNc1ccc(C(F)(F)F)cn1)N1CCOCC1
InChIInChI=1S/C17H26F3N5O2/c1-16(2,25-7-9-27-10-8-25)12-24-15(26)22-6-5-21-14-4-3-13(11-23-14)17(18,19)20/h3-4,11H,5-10,12H2,1-2H3,(H,21,23)(H2,22,24,26)
InChIKeyTUBVOJUHQFJHPT-UHFFFAOYSA-N
XLogP1.92
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The IUPAC name of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea (CID 86931397) is 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea.
What is the SMILES notation for 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The canonical SMILES for 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is CC(C)(CNC(=O)NCCNc1ccc(C(F)(F)F)cn1)N1CCOCC1.
What is the InChIKey of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
The InChIKey is TUBVOJUHQFJHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N5O2/c1-16(2,25-7-9-27-10-8-25)12-24-15(26)22-6-5-21-14-4-3-13(11-23-14)17(18,19)20/h3-4,11H,5-10,12H2,1-2H3,(H,21,23)(H2,22,24,26).
What are the key properties of 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea?
1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea has a molecular weight of 389.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]urea is sourced from PubChem (CID 86931397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).