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

C21H16ClF4N3O — CID 162540699

IUPAC[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C21H16ClF4N3O/c22-16-6-7-18(28-12-16)20(29-19(27)30,11-13-4-2-1-3-5-13)14-8-15(21(24,25)26)10-17(23)9-14/h1-10,12H,11H2,(H3,27,29,30)/t20-/m0/s1
InChIKeyHUGGGHWTVFDSRK-FQEVSTJZSA-N
MW437.82 g/mol
LogP5.05
Rot. Bonds5

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

[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 162540699) has the molecular formula C21H16ClF4N3O and a molecular weight of 437.82 g/mol. Its IUPAC name is [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

Compound Name[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
PubChem CID162540699
Molecular FormulaC21H16ClF4N3O
Molecular Weight437.82 g/mol
Exact Mass437.09
IUPAC Name[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESNC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C21H16ClF4N3O/c22-16-6-7-18(28-12-16)20(29-19(27)30,11-13-4-2-1-3-5-13)14-8-15(21(24,25)26)10-17(23)9-14/h1-10,12H,11H2,(H3,27,29,30)/t20-/m0/s1
InChIKeyHUGGGHWTVFDSRK-FQEVSTJZSA-N
XLogP5.05
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.82
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The IUPAC name of [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 162540699) is [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea.
What is the SMILES notation for [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The canonical SMILES for [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is NC(=O)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The InChIKey is HUGGGHWTVFDSRK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16ClF4N3O/c22-16-6-7-18(28-12-16)20(29-19(27)30,11-13-4-2-1-3-5-13)14-8-15(21(24,25)26)10-17(23)9-14/h1-10,12H,11H2,(H3,27,29,30)/t20-/m0/s1.
What are the key properties of [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 437.82 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 162540699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).