1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea

C16H22F3N3O2 — CID 78786583

IUPAC1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)21-14(23)20-12-10-11(16(17,18)19)4-5-13(12)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H2,20,21,23)
InChIKeyQTDGKEUXVDYFDW-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.46
Rot. Bonds2

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

1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 78786583) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID78786583
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)21-14(23)20-12-10-11(16(17,18)19)4-5-13(12)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H2,20,21,23)
InChIKeyQTDGKEUXVDYFDW-UHFFFAOYSA-N
XLogP3.46
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]butanamide
CID 51331092
1-(2,5-difluorophenyl)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 2810757
trans-(1R,2R)-2-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 26873317
N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]acetamide
CID 851473
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
3-methylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 2541397
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 24554961
3-[methyl-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamoyl]amino]propanoic acid
CID 122073939
2-butylsulfanyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]propanamide
CID 112781252
4-ethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2093034
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
1-methyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1-prop-2-enylurea
CID 86802255

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea (CID 78786583) is 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is CC(C)(C)NC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is QTDGKEUXVDYFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)21-14(23)20-12-10-11(16(17,18)19)4-5-13(12)22-6-8-24-9-7-22/h4-5,10H,6-9H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea?
1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 345.37 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 78786583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).