1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea

C28H30ClF4N3O — CID 143473111

IUPAC1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea
SMILESCCCCCCCC[C@](NC(=O)Nc1cccc(F)c1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H30ClF4N3O/c1-2-3-4-5-6-7-16-27(25-15-14-22(29)19-34-25,20-10-8-11-21(17-20)28(31,32)33)36-26(37)35-24-13-9-12-23(30)18-24/h8-15,17-19H,2-7,16H2,1H3,(H2,35,36,37)/t27-/m0/s1
InChIKeyVZLLUZYNXPPRAI-MHZLTWQESA-N
MW536.01 g/mol
LogP8.71
Rot. Bonds11

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

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea (PubChem CID 143473111) has the molecular formula C28H30ClF4N3O and a molecular weight of 536.01 g/mol. Its IUPAC name is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea
PubChem CID143473111
Molecular FormulaC28H30ClF4N3O
Molecular Weight536.01 g/mol
Exact Mass535.20
IUPAC Name1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea
SMILESCCCCCCCC[C@](NC(=O)Nc1cccc(F)c1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1
InChIInChI=1S/C28H30ClF4N3O/c1-2-3-4-5-6-7-16-27(25-15-14-22(29)19-34-25,20-10-8-11-21(17-20)28(31,32)33)36-26(37)35-24-13-9-12-23(30)18-24/h8-15,17-19H,2-7,16H2,1H3,(H2,35,36,37)/t27-/m0/s1
InChIKeyVZLLUZYNXPPRAI-MHZLTWQESA-N
XLogP8.71
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.01
LogP ≤ 58.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea
CID 58919978
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(3-fluorophenyl)urea
CID 58920368
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-(2,3-dihydro-1H-1,2,4-triazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-(3-fluorophenyl)urea
CID 143473522
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-oxo-3-pyrrolidin-1-ylpropyl]-3-(3-fluorophenyl)urea
CID 58920272
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-[(3-fluorophenyl)methyl]urea
CID 58921476
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(3,3,3-trifluoropropyl)phenyl]ethyl]-3-phenylurea
CID 143473137
1-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-(4-cyanophenyl)urea
CID 58920642
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea
CID 58920092
N-[1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3,3-dimethylbutanamide
CID 58920064
1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 58920809
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 58920086
1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920941

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea (CID 143473111) is 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea is CCCCCCCC[C@](NC(=O)Nc1cccc(F)c1)(c1cccc(C(F)(F)F)c1)c1ccc(Cl)cn1.
What is the InChIKey of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea?
The InChIKey is VZLLUZYNXPPRAI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H30ClF4N3O/c1-2-3-4-5-6-7-16-27(25-15-14-22(29)19-34-25,20-10-8-11-21(17-20)28(31,32)33)36-26(37)35-24-13-9-12-23(30)18-24/h8-15,17-19H,2-7,16H2,1H3,(H2,35,36,37)/t27-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea?
1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea has a molecular weight of 536.01 g/mol, XLogP of 8.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(trifluoromethyl)phenyl]nonyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 143473111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).