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

C24H21ClF5N3O2 — CID 71451229

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF5N3O2/c1-2-31-22(34)33-23(13-15-6-4-3-5-7-15,20-9-8-17(25)14-32-20)16-10-18(26)12-19(11-16)35-24(29,30)21(27)28/h3-12,14,21H,2,13H2,1H3,(H2,31,33,34)/t23-/m0/s1
InChIKeyLRYPSUCKTMZWLL-QHCPKHFHSA-N
MW513.89 g/mol
LogP5.92
Rot. Bonds9

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea (PubChem CID 71451229) has the molecular formula C24H21ClF5N3O2 and a molecular weight of 513.89 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-ethylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea
PubChem CID71451229
Molecular FormulaC24H21ClF5N3O2
Molecular Weight513.89 g/mol
Exact Mass513.12
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea
SMILESCCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C24H21ClF5N3O2/c1-2-31-22(34)33-23(13-15-6-4-3-5-7-15,20-9-8-17(25)14-32-20)16-10-18(26)12-19(11-16)35-24(29,30)21(27)28/h3-12,14,21H,2,13H2,1H3,(H2,31,33,34)/t23-/m0/s1
InChIKeyLRYPSUCKTMZWLL-QHCPKHFHSA-N
XLogP5.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.89
LogP ≤ 55.92
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-ethylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea (CID 71451229) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea.
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-ethylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea is CCNC(=O)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-ethylurea?
The InChIKey is LRYPSUCKTMZWLL-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21ClF5N3O2/c1-2-31-22(34)33-23(13-15-6-4-3-5-7-15,20-9-8-17(25)14-32-20)16-10-18(26)12-19(11-16)35-24(29,30)21(27)28/h3-12,14,21H,2,13H2,1H3,(H2,31,33,34)/t23-/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-ethylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-ethylurea has a molecular weight of 513.89 g/mol, XLogP of 5.92, 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-ethylurea is sourced from PubChem (CID 71451229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).