1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

C21H24F5N3O3S — CID 126667982

IUPAC1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1cc(S(F)(F)(F)(F)F)ccc1N1CCC(O)CC1)NC1c2ccccc2CC1O
InChIInChI=1S/C21H24F5N3O3S/c22-33(23,24,25,26)15-5-6-18(29-9-7-14(30)8-10-29)17(12-15)27-21(32)28-20-16-4-2-1-3-13(16)11-19(20)31/h1-6,12,14,19-20,30-31H,7-11H2,(H2,27,28,32)
InChIKeyVQMNFJOBOMXYQZ-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.08
Rot. Bonds4

About 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea

1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (PubChem CID 126667982) has the molecular formula C21H24F5N3O3S and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
PubChem CID126667982
Molecular FormulaC21H24F5N3O3S
Molecular Weight493.50 g/mol
Exact Mass493.15
IUPAC Name1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
SMILESO=C(Nc1cc(S(F)(F)(F)(F)F)ccc1N1CCC(O)CC1)NC1c2ccccc2CC1O
InChIInChI=1S/C21H24F5N3O3S/c22-33(23,24,25,26)15-5-6-18(29-9-7-14(30)8-10-29)17(12-15)27-21(32)28-20-16-4-2-1-3-13(16)11-19(20)31/h1-6,12,14,19-20,30-31H,7-11H2,(H2,27,28,32)
InChIKeyVQMNFJOBOMXYQZ-UHFFFAOYSA-N
XLogP5.08
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 126667734
1-[2-chloro-5-(pentafluoro-λ6-sulfanyl)phenyl]-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 126667715
1-(1-hydroxy-2,3-dihydro-1H-inden-2-yl)-3-[2-morpholin-4-yl-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 126667708
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[5-(pentafluoro-λ6-sulfanyl)-2-pyridin-4-ylphenyl]urea
CID 126667847
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 126667727
1-(2,4-difluorophenyl)-3-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)urea
CID 76869001
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 75617082
1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-methoxy-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 126667756
1-(2,5-dimethylphenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 51094079
1-(3-chloro-2-fluorophenyl)-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 110922075
1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-[2-hydroxyethyl(methyl)amino]-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 126667992
1-cyclopropyl-3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]urea
CID 47374066

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (CID 126667982) is 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is O=C(Nc1cc(S(F)(F)(F)(F)F)ccc1N1CCC(O)CC1)NC1c2ccccc2CC1O.
What is the InChIKey of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The InChIKey is VQMNFJOBOMXYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N3O3S/c22-33(23,24,25,26)15-5-6-18(29-9-7-14(30)8-10-29)17(12-15)27-21(32)28-20-16-4-2-1-3-13(16)11-19(20)31/h1-6,12,14,19-20,30-31H,7-11H2,(H2,27,28,32).
What are the key properties of 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea has a molecular weight of 493.50 g/mol, XLogP of 5.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is sourced from PubChem (CID 126667982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).