1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea

C14H9Cl2F7N4O3 — CID 130276609

IUPAC1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCC(O)(c1cc(Cl)c(NC(=O)NCc2noc(C(F)(F)F)n2)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C14H9Cl2F7N4O3/c1-12(29,14(21,22)23)4-2-5(15)9(7(16)8(4)17)26-11(28)24-3-6-25-10(30-27-6)13(18,19)20/h2,29H,3H2,1H3,(H2,24,26,28)
InChIKeyIJLRUCDWKRIRKU-UHFFFAOYSA-N
MW485.14 g/mol
LogP4.63
Rot. Bonds4

About 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea

1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea (PubChem CID 130276609) has the molecular formula C14H9Cl2F7N4O3 and a molecular weight of 485.14 g/mol. Its IUPAC name is 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
PubChem CID130276609
Molecular FormulaC14H9Cl2F7N4O3
Molecular Weight485.14 g/mol
Exact Mass483.99
IUPAC Name1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCC(O)(c1cc(Cl)c(NC(=O)NCc2noc(C(F)(F)F)n2)c(Cl)c1F)C(F)(F)F
InChIInChI=1S/C14H9Cl2F7N4O3/c1-12(29,14(21,22)23)4-2-5(15)9(7(16)8(4)17)26-11(28)24-3-6-25-10(30-27-6)13(18,19)20/h2,29H,3H2,1H3,(H2,24,26,28)
InChIKeyIJLRUCDWKRIRKU-UHFFFAOYSA-N
XLogP4.63
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.14
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-chloro-6-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]urea
CID 146606615
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
CID 130290213
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 130274641
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]urea
CID 72908101
1-[2,6-dichloro-4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-3-[[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 130274728
1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 130274741
4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402682
N-(4-fluorophenyl)-2,2-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]hexanamide
CID 71559173
1-[(1-benzylimidazol-2-yl)methyl]-3-[2,6-dichloro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]urea
CID 130274616
N-[[2-chloro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-2-methoxyacetamide
CID 135326208
3-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83077990
methyl 5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentanoate
CID 166977468

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The IUPAC name of 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea (CID 130276609) is 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea.
What is the SMILES notation for 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The canonical SMILES for 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea is CC(O)(c1cc(Cl)c(NC(=O)NCc2noc(C(F)(F)F)n2)c(Cl)c1F)C(F)(F)F.
What is the InChIKey of 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The InChIKey is IJLRUCDWKRIRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F7N4O3/c1-12(29,14(21,22)23)4-2-5(15)9(7(16)8(4)17)26-11(28)24-3-6-25-10(30-27-6)13(18,19)20/h2,29H,3H2,1H3,(H2,24,26,28).
What are the key properties of 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea?
1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea has a molecular weight of 485.14 g/mol, XLogP of 4.63, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-3-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl]urea is sourced from PubChem (CID 130276609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).