1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea

C28H19ClF5N3O3 — CID 58920092

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1
InChIInChI=1S/C28H19ClF5N3O3/c29-19-10-12-24(35-16-19)26(15-17-5-2-1-3-6-17,37-25(38)36-21-8-4-7-20(30)14-21)18-9-11-23-22(13-18)27(31,32)40-28(33,34)39-23/h1-14,16H,15H2,(H2,36,37,38)/t26-/m0/s1
InChIKeyWEHRFQMMDZLFDE-SANMLTNESA-N
MW575.92 g/mol
LogP7.19
Rot. Bonds6

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea (PubChem CID 58920092) has the molecular formula C28H19ClF5N3O3 and a molecular weight of 575.92 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea
PubChem CID58920092
Molecular FormulaC28H19ClF5N3O3
Molecular Weight575.92 g/mol
Exact Mass575.10
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1
InChIInChI=1S/C28H19ClF5N3O3/c29-19-10-12-24(35-16-19)26(15-17-5-2-1-3-6-17,37-25(38)36-21-8-4-7-20(30)14-21)18-9-11-23-22(13-18)27(31,32)40-28(33,34)39-23/h1-14,16H,15H2,(H2,36,37,38)/t26-/m0/s1
InChIKeyWEHRFQMMDZLFDE-SANMLTNESA-N
XLogP7.19
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.92
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea
CID 58921744
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 58921476
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea
CID 143473137
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea
CID 143473522
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
CID 58920642
1-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)ethyl]-3-cyclopentylurea
CID 58921524
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea
CID 143473111
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea
CID 58919978
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea
CID 58920368
1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 58920809

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea (CID 58920092) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1ccc2c(c1)C(F)(F)OC(F)(F)O2)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea?
The InChIKey is WEHRFQMMDZLFDE-SANMLTNESA-N. The full InChI is InChI=1S/C28H19ClF5N3O3/c29-19-10-12-24(35-16-19)26(15-17-5-2-1-3-6-17,37-25(38)36-21-8-4-7-20(30)14-21)18-9-11-23-22(13-18)27(31,32)40-28(33,34)39-23/h1-14,16H,15H2,(H2,36,37,38)/t26-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea has a molecular weight of 575.92 g/mol, XLogP of 7.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 58920092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).