1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea

C29H24F4IN3O — CID 89347603

IUPAC1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESCc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(CI)cn1
InChIInChI=1S/C29H24F4IN3O/c1-19-24(11-6-12-25(19)29(31,32)33)28(16-20-7-3-2-4-8-20,26-14-13-21(17-34)18-35-26)37-27(38)36-23-10-5-9-22(30)15-23/h2-15,18H,16-17H2,1H3,(H2,36,37,38)/t28-/m0/s1
InChIKeyJYYFZSVPRKXBTR-NDEPHWFRSA-N
MW633.43 g/mol
LogP7.79
Rot. Bonds7

About 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea

1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea (PubChem CID 89347603) has the molecular formula C29H24F4IN3O and a molecular weight of 633.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
PubChem CID89347603
Molecular FormulaC29H24F4IN3O
Molecular Weight633.43 g/mol
Exact Mass633.09
IUPAC Name1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
SMILESCc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(CI)cn1
InChIInChI=1S/C29H24F4IN3O/c1-19-24(11-6-12-25(19)29(31,32)33)28(16-20-7-3-2-4-8-20,26-14-13-21(17-34)18-35-26)37-27(38)36-23-10-5-9-22(30)15-23/h2-15,18H,16-17H2,1H3,(H2,36,37,38)/t28-/m0/s1
InChIKeyJYYFZSVPRKXBTR-NDEPHWFRSA-N
XLogP7.79
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.43
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
CID 89347680
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[5-(iodomethyl)-2-pyridinyl]-2-phenylethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 89347675
1-(3,5-difluorophenyl)-3-[1-[5-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920941
4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
CID 89347681
1-[1-(5-bromo-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 58920809
1-(3,5-difluorophenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920853
1-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-3-(5-methyl-1,3,4-oxadiazol-2-yl)urea
CID 89347682
1-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
CID 58921665
1-(3-cyanophenyl)-3-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 58920604
1-[3-(1,1-difluoroethyl)phenyl]-3-(1,2-diphenyl-1-pyridin-2-ylethyl)urea
CID 58920992
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
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea (CID 89347603) is 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea is Cc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)Nc1cccc(F)c1)c1ccc(CI)cn1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
The InChIKey is JYYFZSVPRKXBTR-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H24F4IN3O/c1-19-24(11-6-12-25(19)29(31,32)33)28(16-20-7-3-2-4-8-20,26-14-13-21(17-34)18-35-26)37-27(38)36-23-10-5-9-22(30)15-23/h2-15,18H,16-17H2,1H3,(H2,36,37,38)/t28-/m0/s1.
What are the key properties of 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea?
1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea has a molecular weight of 633.43 g/mol, XLogP of 7.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea is sourced from PubChem (CID 89347603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).