1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea

C22H19F3N4O3 — CID 58263513

IUPAC1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
SMILESCCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H19F3N4O3/c1-2-20(30)19-12-16(9-10-27-19)32-15-6-3-13(4-7-15)28-21(31)29-14-5-8-18(26)17(11-14)22(23,24)25/h3-12H,2,26H2,1H3,(H2,28,29,31)
InChIKeyVYLURKWNLKFIQJ-UHFFFAOYSA-N
MW444.41 g/mol
LogP5.71
Rot. Bonds6

About 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea

1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 58263513) has the molecular formula C22H19F3N4O3 and a molecular weight of 444.41 g/mol. Its IUPAC name is 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
PubChem CID58263513
Molecular FormulaC22H19F3N4O3
Molecular Weight444.41 g/mol
Exact Mass444.14
IUPAC Name1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea
SMILESCCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N)c(C(F)(F)F)c3)cc2)ccn1
InChIInChI=1S/C22H19F3N4O3/c1-2-20(30)19-12-16(9-10-27-19)32-15-6-3-13(4-7-15)28-21(31)29-14-5-8-18(26)17(11-14)22(23,24)25/h3-12H,2,26H2,1H3,(H2,28,29,31)
InChIKeyVYLURKWNLKFIQJ-UHFFFAOYSA-N
XLogP5.71
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.41
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-aminophenoxy)-2-pyridinyl]propan-1-one;1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea;tert-butyl N-[4-amino-2-(trifluoromethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
CID 157173552
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-(3,3,3-trideuteriopropanoyl)-4-pyridinyl]oxy]phenyl]urea
CID 89402801
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxypyridine-2-carboxamide
CID 25165137
4-[4-[[4-bromo-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N,N-dimethylpyridine-2-carboxamide
CID 10311596
1-[4-[(2-butan-2-yl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 167119734
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-oxopyridine-2-carboxamide
CID 151804255
4-[4-[[4-chloro-3-(1,1-difluoroethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 143453790
butanedioic acid;4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 44598971
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[(pyridine-2-carbonylamino)carbamoyl]-4-pyridinyl]oxy]phenyl]urea
CID 86566684
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[2-(hydroxyamino)-2-oxoethyl]pyridine-2-carboxamide
CID 145477748
4-[4-[[4-(2,4-difluoropyrimidin-5-yl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58264095
1-[4-hydroxy-3-(trifluoromethyl)phenyl]-3-(4-pyridin-4-yloxyphenyl)urea
CID 11531206

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea?
The IUPAC name of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea (CID 58263513) is 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea.
What is the SMILES notation for 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea?
The canonical SMILES for 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea is CCC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(N)c(C(F)(F)F)c3)cc2)ccn1.
What is the InChIKey of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea?
The InChIKey is VYLURKWNLKFIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O3/c1-2-20(30)19-12-16(9-10-27-19)32-15-6-3-13(4-7-15)28-21(31)29-14-5-8-18(26)17(11-14)22(23,24)25/h3-12H,2,26H2,1H3,(H2,28,29,31).
What are the key properties of 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea?
1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 444.41 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-(trifluoromethyl)phenyl]-3-[4-[(2-propanoyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 58263513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).