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

C29H22ClF6N3O2 — CID 16739954

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OCC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H22ClF6N3O2/c30-20-9-10-25(37-16-20)28(15-18-5-2-1-3-6-18,39-27(40)38-23-8-4-7-21(31)13-23)19-11-22(32)14-24(12-19)41-17-29(35,36)26(33)34/h1-14,16,26H,15,17H2,(H2,38,39,40)/t28-/m0/s1
InChIKeyASITYOPYWNNRQL-NDEPHWFRSA-N
MW593.96 g/mol
LogP7.60
Rot. Bonds10

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (PubChem CID 16739954) has the molecular formula C29H22ClF6N3O2 and a molecular weight of 593.96 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
PubChem CID16739954
Molecular FormulaC29H22ClF6N3O2
Molecular Weight593.96 g/mol
Exact Mass593.13
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea
SMILESO=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OCC(F)(F)C(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C29H22ClF6N3O2/c30-20-9-10-25(37-16-20)28(15-18-5-2-1-3-6-18,39-27(40)38-23-8-4-7-21(31)13-23)19-11-22(32)14-24(12-19)41-17-29(35,36)26(33)34/h1-14,16,26H,15,17H2,(H2,38,39,40)/t28-/m0/s1
InChIKeyASITYOPYWNNRQL-NDEPHWFRSA-N
XLogP7.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.96
LogP ≤ 57.60
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-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea (CID 16739954) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)N[C@@](Cc1ccccc1)(c1cc(F)cc(OCC(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-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
The InChIKey is ASITYOPYWNNRQL-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H22ClF6N3O2/c30-20-9-10-25(37-16-20)28(15-18-5-2-1-3-6-18,39-27(40)38-23-8-4-7-21(31)13-23)19-11-22(32)14-24(12-19)41-17-29(35,36)26(33)34/h1-14,16,26H,15,17H2,(H2,38,39,40)/t28-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea has a molecular weight of 593.96 g/mol, XLogP of 7.60, 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-(2,2,3,3-tetrafluoropropoxy)phenyl]-2-phenylethyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 16739954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).