1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea

C26H27F3IN3O — CID 89347680

IUPAC1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
SMILESCc1ccc([C@@](Cc2ccccc2)(NC(=O)NC(C)C)c2ccc(CI)cn2)cc1C(F)(F)F
InChIInChI=1S/C26H27F3IN3O/c1-17(2)32-24(34)33-25(14-19-7-5-4-6-8-19,23-12-10-20(15-30)16-31-23)21-11-9-18(3)22(13-21)26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H2,32,33,34)/t25-/m1/s1
InChIKeyYIRJOBNGOPNODM-RUZDIDTESA-N
MW581.42 g/mol
LogP6.54
Rot. Bonds7

About 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea

1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea (PubChem CID 89347680) has the molecular formula C26H27F3IN3O and a molecular weight of 581.42 g/mol. Its IUPAC name is 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
PubChem CID89347680
Molecular FormulaC26H27F3IN3O
Molecular Weight581.42 g/mol
Exact Mass581.12
IUPAC Name1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
SMILESCc1ccc([C@@](Cc2ccccc2)(NC(=O)NC(C)C)c2ccc(CI)cn2)cc1C(F)(F)F
InChIInChI=1S/C26H27F3IN3O/c1-17(2)32-24(34)33-25(14-19-7-5-4-6-8-19,23-12-10-20(15-30)16-31-23)21-11-9-18(3)22(13-21)26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H2,32,33,34)/t25-/m1/s1
InChIKeyYIRJOBNGOPNODM-RUZDIDTESA-N
XLogP6.54
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.42
LogP ≤ 56.54
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-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-propan-2-ylurea
CID 58921184
1-[1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclopentylurea
CID 66934315
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-[(1R)-1-(5-chloro-2-pyridinyl)-1-[2-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea
CID 58921665
1-(3-fluorophenyl)-3-[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 89347603
1-[1-(5-hydroxy-2-pyridinyl)-2-phenyl-1-[3-(trifluoromethoxy)phenyl]ethyl]-3-propan-2-ylurea
CID 143473954
N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 58920287
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
4-[[(1S)-1-[5-(iodomethyl)-2-pyridinyl]-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]carbamoylamino]benzoic acid
CID 89347681
N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-5-(trifluoromethyl)phenyl]-2-phenylethyl]cyclopropanecarboxamide
CID 58920411
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-propan-2-ylurea
CID 58921744
1-[2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-propan-2-ylurea
CID 73317531

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea (CID 89347680) is 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea is Cc1ccc([C@@](Cc2ccccc2)(NC(=O)NC(C)C)c2ccc(CI)cn2)cc1C(F)(F)F.
What is the InChIKey of 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
The InChIKey is YIRJOBNGOPNODM-RUZDIDTESA-N. The full InChI is InChI=1S/C26H27F3IN3O/c1-17(2)32-24(34)33-25(14-19-7-5-4-6-8-19,23-12-10-20(15-30)16-31-23)21-11-9-18(3)22(13-21)26(27,28)29/h4-13,16-17H,14-15H2,1-3H3,(H2,32,33,34)/t25-/m1/s1.
What are the key properties of 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea?
1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea has a molecular weight of 581.42 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[5-(iodomethyl)-2-pyridinyl]-1-[4-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-3-propan-2-ylurea is sourced from PubChem (CID 89347680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).