1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H20F3N3O2S — CID 134570362

IUPAC1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C(O)NC2CC2)ccc1-c1ccsc1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)15-2-1-3-17(11-15)27-21(30)28-19-10-13(20(29)26-16-5-6-16)4-7-18(19)14-8-9-31-12-14/h1-4,7-12,16,20,26,29H,5-6H2,(H2,27,28,30)
InChIKeyVYDDOUYWKLHXKQ-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.82
Rot. Bonds6

About 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 134570362) has the molecular formula C22H20F3N3O2S and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID134570362
Molecular FormulaC22H20F3N3O2S
Molecular Weight447.48 g/mol
Exact Mass447.12
IUPAC Name1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C(O)NC2CC2)ccc1-c1ccsc1
InChIInChI=1S/C22H20F3N3O2S/c23-22(24,25)15-2-1-3-17(11-15)27-21(30)28-19-10-13(20(29)26-16-5-6-16)4-7-18(19)14-8-9-31-12-14/h1-4,7-12,16,20,26,29H,5-6H2,(H2,27,28,30)
InChIKeyVYDDOUYWKLHXKQ-UHFFFAOYSA-N
XLogP5.82
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-1-[4-thiophen-3-yl-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]cyclobutane-1-carboxamide
CID 126538990
1-[5-(2-hydroxyethylsulfamoyl)-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90101439
1-[5-[2-(hydroxymethyl)-3-methylbutyl]sulfonyl-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 157261681
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-[5-(phenylsulfamoyl)-2-thiophen-3-ylphenyl]-3-(3-propan-2-ylphenyl)urea
CID 137483089
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-[(3S)-3-hydroxy-3-thiophen-3-ylpropyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 99981653
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-[3-(trifluoromethyl)phenyl]-3-[(1S,2S)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]cyclohexyl]urea
CID 25360659
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 134570362) is 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(C(O)NC2CC2)ccc1-c1ccsc1.
What is the InChIKey of 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VYDDOUYWKLHXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2S/c23-22(24,25)15-2-1-3-17(11-15)27-21(30)28-19-10-13(20(29)26-16-5-6-16)4-7-18(19)14-8-9-31-12-14/h1-4,7-12,16,20,26,29H,5-6H2,(H2,27,28,30).
What are the key properties of 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.48 g/mol, XLogP of 5.82, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(cyclopropylamino)-hydroxymethyl]-2-thiophen-3-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134570362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).