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

C25H20ClF8N3O2 — CID 71460261

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H20ClF8N3O2/c26-17-6-7-20(36-14-17)23(13-15-4-2-1-3-5-15,37-22(38)35-9-8-24(30,31)32)16-10-18(27)12-19(11-16)39-25(33,34)21(28)29/h1-7,10-12,14,21H,8-9,13H2,(H2,35,37,38)/t23-/m0/s1
InChIKeyNORZGEJMRUDBDL-QHCPKHFHSA-N
MW581.89 g/mol
LogP6.85
Rot. Bonds10

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3,3-trifluoropropyl)urea (PubChem CID 71460261) has the molecular formula C25H20ClF8N3O2 and a molecular weight of 581.89 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-(3,3,3-trifluoropropyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3,3-trifluoropropyl)urea
PubChem CID71460261
Molecular FormulaC25H20ClF8N3O2
Molecular Weight581.89 g/mol
Exact Mass581.11
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3,3-trifluoropropyl)urea
SMILESO=C(NCCC(F)(F)F)N[C@@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C25H20ClF8N3O2/c26-17-6-7-20(36-14-17)23(13-15-4-2-1-3-5-15,37-22(38)35-9-8-24(30,31)32)16-10-18(27)12-19(11-16)39-25(33,34)21(28)29/h1-7,10-12,14,21H,8-9,13H2,(H2,35,37,38)/t23-/m0/s1
InChIKeyNORZGEJMRUDBDL-QHCPKHFHSA-N
XLogP6.85
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 56.85
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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)urea (CID 71460261) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)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-(3,3,3-trifluoropropyl)urea is O=C(NCCC(F)(F)F)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-(3,3,3-trifluoropropyl)urea?
The InChIKey is NORZGEJMRUDBDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H20ClF8N3O2/c26-17-6-7-20(36-14-17)23(13-15-4-2-1-3-5-15,37-22(38)35-9-8-24(30,31)32)16-10-18(27)12-19(11-16)39-25(33,34)21(28)29/h1-7,10-12,14,21H,8-9,13H2,(H2,35,37,38)/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-(3,3,3-trifluoropropyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-(3,3,3-trifluoropropyl)urea has a molecular weight of 581.89 g/mol, XLogP of 6.85, 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-(3,3,3-trifluoropropyl)urea is sourced from PubChem (CID 71460261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).