1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea

C21H20F5N3O3S — CID 126669722

IUPAC1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea
SMILESCOc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1ccncc1
InChIInChI=1S/C21H20F5N3O3S/c1-31-20-7-6-17(33(22,23,24,25)26)12-18(20)29-21(30)28-13-16-4-2-3-5-19(16)32-14-15-8-10-27-11-9-15/h2-12H,13-14H2,1H3,(H2,28,29,30)
InChIKeyUCHRWUSSTYZFGD-UHFFFAOYSA-N
MW489.47 g/mol
LogP6.65
Rot. Bonds8

About 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea

1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea (PubChem CID 126669722) has the molecular formula C21H20F5N3O3S and a molecular weight of 489.47 g/mol. Its IUPAC name is 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea
PubChem CID126669722
Molecular FormulaC21H20F5N3O3S
Molecular Weight489.47 g/mol
Exact Mass489.11
IUPAC Name1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea
SMILESCOc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1ccncc1
InChIInChI=1S/C21H20F5N3O3S/c1-31-20-7-6-17(33(22,23,24,25)26)12-18(20)29-21(30)28-13-16-4-2-3-5-19(16)32-14-15-8-10-27-11-9-15/h2-12H,13-14H2,1H3,(H2,28,29,30)
InChIKeyUCHRWUSSTYZFGD-UHFFFAOYSA-N
XLogP6.65
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.47
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea with MolForge

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Related Compounds

1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]urea
CID 126669515
4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669737
1-[2-methoxy-5-(trifluoromethoxy)phenyl]-3-[[2-[[4-[4-(methylamino)butanoyl]phenyl]methoxy]phenyl]methyl]urea
CID 147615367
3-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzoic acid
CID 126669353
1-(5-tert-butyl-2-methoxyphenyl)-3-(pyridin-4-ylmethyl)urea
CID 10380868
1-[(2-ethoxyphenyl)methyl]-3-(pyridin-4-ylmethyl)urea
CID 60569628
1-[2-(methoxymethyl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 47034851
1-benzyl-3-(5-fluoro-2-methoxyphenyl)urea
CID 110774465
1-(2-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 974359
N-[2-(dimethylamino)ethyl]-4-[[2-[[[2-methoxy-5-(trifluoromethoxy)phenyl]carbamoylamino]methyl]phenoxy]methyl]benzamide
CID 126669725
1-[(2-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 970798
N-[(2-methoxyphenyl)methyl]-3-pyridin-4-ylpropanamide
CID 110468458

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea (CID 126669722) is 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea is COc1ccc(S(F)(F)(F)(F)F)cc1NC(=O)NCc1ccccc1OCc1ccncc1.
What is the InChIKey of 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea?
The InChIKey is UCHRWUSSTYZFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F5N3O3S/c1-31-20-7-6-17(33(22,23,24,25)26)12-18(20)29-21(30)28-13-16-4-2-3-5-19(16)32-14-15-8-10-27-11-9-15/h2-12H,13-14H2,1H3,(H2,28,29,30).
What are the key properties of 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea?
1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea has a molecular weight of 489.47 g/mol, XLogP of 6.65, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-[[2-(pyridin-4-ylmethoxy)phenyl]methyl]urea is sourced from PubChem (CID 126669722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).