1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea

C28H20ClF6N3O2 — CID 16739941

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H20ClF6N3O2/c29-19-9-10-24(36-16-19)27(15-17-5-2-1-3-6-17,38-26(39)37-22-8-4-7-20(30)13-22)18-11-21(31)14-23(12-18)40-28(34,35)25(32)33/h1-14,16,25H,15H2,(H2,37,38,39)/t27-/m0/s1
InChIKeyIBGVWNNOCOBPCT-MHZLTWQESA-N
MW579.93 g/mol
LogP7.56
Rot. Bonds9

About 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (PubChem CID 16739941) has the molecular formula C28H20ClF6N3O2 and a molecular weight of 579.93 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
PubChem CID16739941
Molecular FormulaC28H20ClF6N3O2
Molecular Weight579.93 g/mol
Exact Mass579.11
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H20ClF6N3O2/c29-19-9-10-24(36-16-19)27(15-17-5-2-1-3-6-17,38-26(39)37-22-8-4-7-20(30)13-22)18-11-21(31)14-23(12-18)40-28(34,35)25(32)33/h1-14,16,25H,15H2,(H2,37,38,39)/t27-/m0/s1
InChIKeyIBGVWNNOCOBPCT-MHZLTWQESA-N
XLogP7.56
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.93
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (CID 16739941) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is IBGVWNNOCOBPCT-MHZLTWQESA-N. The full InChI is InChI=1S/C28H20ClF6N3O2/c29-19-9-10-24(36-16-19)27(15-17-5-2-1-3-6-17,38-26(39)37-22-8-4-7-20(30)13-22)18-11-21(31)14-23(12-18)40-28(34,35)25(32)33/h1-14,16,25H,15H2,(H2,37,38,39)/t27-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea has a molecular weight of 579.93 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 16739941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).