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

C25H23ClF5N3O2 — CID 71453045

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea
SMILESCCCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H23ClF5N3O2/c1-2-10-32-23(35)34-24(14-16-6-4-3-5-7-16,21-9-8-18(26)15-33-21)17-11-19(27)13-20(12-17)36-25(30,31)22(28)29/h3-9,11-13,15,22H,2,10,14H2,1H3,(H2,32,34,35)/t24-/m0/s1
InChIKeyOILMOUHSDFSECV-DEOSSOPVSA-N
MW527.92 g/mol
LogP6.31
Rot. Bonds10

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea (PubChem CID 71453045) has the molecular formula C25H23ClF5N3O2 and a molecular weight of 527.92 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-propylurea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea
PubChem CID71453045
Molecular FormulaC25H23ClF5N3O2
Molecular Weight527.92 g/mol
Exact Mass527.14
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea
SMILESCCCNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H23ClF5N3O2/c1-2-10-32-23(35)34-24(14-16-6-4-3-5-7-16,21-9-8-18(26)15-33-21)17-11-19(27)13-20(12-17)36-25(30,31)22(28)29/h3-9,11-13,15,22H,2,10,14H2,1H3,(H2,32,34,35)/t24-/m0/s1
InChIKeyOILMOUHSDFSECV-DEOSSOPVSA-N
XLogP6.31
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.92
LogP ≤ 56.31
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-propylurea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea (CID 71453045) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea.
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-propylurea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea is CCCNC(=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-propylurea?
The InChIKey is OILMOUHSDFSECV-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23ClF5N3O2/c1-2-10-32-23(35)34-24(14-16-6-4-3-5-7-16,21-9-8-18(26)15-33-21)17-11-19(27)13-20(12-17)36-25(30,31)22(28)29/h3-9,11-13,15,22H,2,10,14H2,1H3,(H2,32,34,35)/t24-/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-propylurea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-propylurea has a molecular weight of 527.92 g/mol, XLogP of 6.31, 10 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-propylurea is sourced from PubChem (CID 71453045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).