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

C22H18F5N3O2S — CID 178016657

IUPAC1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCCC(F)(F)Sc1ccc(NC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)cc1
InChIInChI=1S/C22H18F5N3O2S/c1-2-21(23,24)33-18-9-6-15(7-10-18)29-20(31)30-16-8-11-19(28-13-16)32-17-5-3-4-14(12-17)22(25,26)27/h3-13H,2H2,1H3,(H2,29,30,31)
InChIKeyILLSKNIWASJTKP-UHFFFAOYSA-N
MW483.46 g/mol
LogP7.63
Rot. Bonds7

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

1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (PubChem CID 178016657) has the molecular formula C22H18F5N3O2S and a molecular weight of 483.46 g/mol. Its IUPAC name is 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
PubChem CID178016657
Molecular FormulaC22H18F5N3O2S
Molecular Weight483.46 g/mol
Exact Mass483.10
IUPAC Name1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea
SMILESCCC(F)(F)Sc1ccc(NC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)cc1
InChIInChI=1S/C22H18F5N3O2S/c1-2-21(23,24)33-18-9-6-15(7-10-18)29-20(31)30-16-8-11-19(28-13-16)32-17-5-3-4-14(12-17)22(25,26)27/h3-13H,2H2,1H3,(H2,29,30,31)
InChIKeyILLSKNIWASJTKP-UHFFFAOYSA-N
XLogP7.63
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2R)-2-bromo-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]propanamide
CID 7004327
2,6-dichloro-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912760
5-oxo-5-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]amino]pentanoic acid
CID 2814195
2-chloro-6-methoxy-N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]benzamide
CID 12912838
5-(aminomethyl)-N-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1,2-thiazole-4-carboxamide
CID 118278600
N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]ethanamine
CID 62291138
(E)-2-methyl-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]prop-2-enoic acid
CID 170873343
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376
1-[6-(4-tert-butylphenoxy)-3-pyridinyl]-3-(4-fluorophenyl)urea
CID 2814280
N-(6-phenoxy-3-pyridinyl)-1-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 11719150
N-[[6-[2-fluoro-5-(trifluoromethyl)phenoxy]-3-pyridinyl]carbamoyl]-2,6-dimethoxybenzamide
CID 57224277
N-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-enamide
CID 166924916

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The IUPAC name of 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea (CID 178016657) is 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is CCC(F)(F)Sc1ccc(NC(=O)Nc2ccc(Oc3cccc(C(F)(F)F)c3)nc2)cc1.
What is the InChIKey of 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
The InChIKey is ILLSKNIWASJTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O2S/c1-2-21(23,24)33-18-9-6-15(7-10-18)29-20(31)30-16-8-11-19(28-13-16)32-17-5-3-4-14(12-17)22(25,26)27/h3-13H,2H2,1H3,(H2,29,30,31).
What are the key properties of 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea?
1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea has a molecular weight of 483.46 g/mol, XLogP of 7.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoropropylsulfanyl)phenyl]-3-[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]urea is sourced from PubChem (CID 178016657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).