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

C21H24F5N3O3S — CID 126667734

IUPAC1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-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)N[C@@H]1Cc2ccccc2[C@@H]1O
InChIInChI=1S/C21H24F5N3O3S/c22-33(23,24,25,26)15-5-6-19(29-9-7-14(30)8-10-29)17(12-15)27-21(32)28-18-11-13-3-1-2-4-16(13)20(18)31/h1-6,12,14,18,20,30-31H,7-11H2,(H2,27,28,32)/t18-,20+/m1/s1
InChIKeySFYFVZSDBNQUNT-QUCCMNQESA-N
MW493.50 g/mol
LogP5.08
Rot. Bonds4

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

1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea (PubChem CID 126667734) has the molecular formula C21H24F5N3O3S and a molecular weight of 493.50 g/mol. Its IUPAC name is 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea
PubChem CID126667734
Molecular FormulaC21H24F5N3O3S
Molecular Weight493.50 g/mol
Exact Mass493.15
IUPAC Name1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-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)N[C@@H]1Cc2ccccc2[C@@H]1O
InChIInChI=1S/C21H24F5N3O3S/c22-33(23,24,25,26)15-5-6-19(29-9-7-14(30)8-10-29)17(12-15)27-21(32)28-18-11-13-3-1-2-4-16(13)20(18)31/h1-6,12,14,18,20,30-31H,7-11H2,(H2,27,28,32)/t18-,20+/m1/s1
InChIKeySFYFVZSDBNQUNT-QUCCMNQESA-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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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The IUPAC name of 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) is 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The canonical SMILES for 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-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)N[C@@H]1Cc2ccccc2[C@@H]1O.
What is the InChIKey of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
The InChIKey is SFYFVZSDBNQUNT-QUCCMNQESA-N. The full InChI is InChI=1S/C21H24F5N3O3S/c22-33(23,24,25,26)15-5-6-19(29-9-7-14(30)8-10-29)17(12-15)27-21(32)28-18-11-13-3-1-2-4-16(13)20(18)31/h1-6,12,14,18,20,30-31H,7-11H2,(H2,27,28,32)/t18-,20+/m1/s1.
What are the key properties of 1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea?
1-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-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-[(1S,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[2-(4-hydroxypiperidin-1-yl)-5-(pentafluoro-λ6-sulfanyl)phenyl]urea is sourced from PubChem (CID 126667734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).