1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea

C27H27F4IN4O — CID 70793617

About 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea

1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea (PubChem CID 70793617) has the molecular formula C27H27F4IN4O and a molecular weight of 626.44 g/mol. Its IUPAC name is 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea
• PubChem CID: 70793617
• Molecular Formula: C27H27F4IN4O
• Molecular Weight: 626.44 g/mol
• Exact Mass: 626.12
• IUPAC Name: 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea
• SMILES: N[C@H]1CCCC[C@@H]1NC(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(I)cn1
• InChI: InChI=1S/C27H27F4IN4O/c28-20-13-18(12-19(14-20)27(29,30)31)26(15-17-6-2-1-3-7-17,24-11-10-21(32)16-34-24)36-25(37)35-23-9-5-4-8-22(23)33/h1-3,6-7,10-14,16,22-23H,4-5,8-9,15,33H2,(H2,35,36,37)/t22-,23-,26+/m0/s1
• InChIKey: VOGFPOJODUZQIB-JCYRPKCISA-N
• XLogP: 5.90
• TPSA: 80.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.44
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea?

The IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea (CID 70793617) is 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea.

What is the SMILES notation for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea?

The canonical SMILES for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea is N[C@H]1CCCC[C@@H]1NC(=O)N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(I)cn1.

What is the InChIKey of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea?

The InChIKey is VOGFPOJODUZQIB-JCYRPKCISA-N. The full InChI is InChI=1S/C27H27F4IN4O/c28-20-13-18(12-19(14-20)27(29,30)31)26(15-17-6-2-1-3-7-17,24-11-10-21(32)16-34-24)36-25(37)35-23-9-5-4-8-22(23)33/h1-3,6-7,10-14,16,22-23H,4-5,8-9,15,33H2,(H2,35,36,37)/t22-,23-,26+/m0/s1.

What are the key properties of 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea?

1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea has a molecular weight of 626.44 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S)-2-aminocyclohexyl]-3-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]urea is sourced from PubChem (CID 70793617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).