1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C20H13F6N3O2S — CID 2800861

IUPAC1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H13F6N3O2S/c21-19(22,23)12-2-1-3-15(10-12)31-17-9-6-14(11-27-17)29-18(30)28-13-4-7-16(8-5-13)32-20(24,25)26/h1-11H,(H2,28,29,30)
InChIKeyMFULJCMNLNZEFB-UHFFFAOYSA-N
MW473.40 g/mol
LogP7.15
Rot. Bonds5

About 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 2800861) has the molecular formula C20H13F6N3O2S and a molecular weight of 473.40 g/mol. Its IUPAC name is 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID2800861
Molecular FormulaC20H13F6N3O2S
Molecular Weight473.40 g/mol
Exact Mass473.06
IUPAC Name1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESO=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C20H13F6N3O2S/c21-19(22,23)12-2-1-3-15(10-12)31-17-9-6-14(11-27-17)29-18(30)28-13-4-7-16(8-5-13)32-20(24,25)26/h1-11H,(H2,28,29,30)
InChIKeyMFULJCMNLNZEFB-UHFFFAOYSA-N
XLogP7.15
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.40
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea with MolForge

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Related Compounds

N-3-Pyridinyl-4-((3-((5-(trifluoromethyl)-2-pyridinyl)oxy)phenyl)methyl)-1-piperidinecarboxamide
CID 25154867
4-[3-(4-Trifluoromethyl-phenoxy)-benzyl]-piperazine-1-carboxylic acid pyridin-3-ylamide
CID 52914987
1-(3-Pyridinylmethyl)-3-[4-[[2-(trifluoromethoxy)phenyl]sulfonyl]phenyl]urea
CID 56929624
N-pyridin-3-yl-4-[[3-[4-(trifluoromethyl)phenoxy]phenyl]methyl]piperidine-1-carboxamide
CID 145977816
N-{6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}-2-thiophenecarboxamide
CID 2814188
1-(4-Tert-butylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11510223
1-(2,4-Difluorophenyl)-3-[2-[2-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11575089
1-(4-Phenylphenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 11648059
N-pyridin-3-yl-4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzylidene)piperidine-1-carboxamide
CID 24967634
3-[[3-(4-fluorophenoxy)phenyl]methyl]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 46213905
1-(4-Chlorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 68528291
1-(2,4-Difluorophenyl)-3-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]urea
CID 68529945

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 2800861) is 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is O=C(Nc1ccc(SC(F)(F)F)cc1)Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is MFULJCMNLNZEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N3O2S/c21-19(22,23)12-2-1-3-15(10-12)31-17-9-6-14(11-27-17)29-18(30)28-13-4-7-16(8-5-13)32-20(24,25)26/h1-11H,(H2,28,29,30).
What are the key properties of 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 473.40 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 2800861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).