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

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

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea (PubChem CID 70793532) has the molecular formula C33H30F4IN3O2 and a molecular weight of 703.52 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea.

Molecular Properties

Compound Name	1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea
PubChem CID	70793532
Molecular Formula	C33H30F4IN3O2
Molecular Weight	703.52 g/mol
Exact Mass	703.13
IUPAC Name	1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea
SMILES	O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(I)cn1
InChI	InChI=1S/C33H30F4IN3O2/c34-26-17-24(16-25(18-26)33(35,36)37)32(19-22-8-3-1-4-9-22,30-15-14-27(38)20-39-30)41-31(42)40-28-12-7-13-29(28)43-21-23-10-5-2-6-11-23/h1-6,8-11,14-18,20,28-29H,7,12-13,19,21H2,(H2,40,41,42)/t28-,29-,32-/m0/s1
InChIKey	GTUPMCFPKPRVNA-OLWNVYNHSA-N
XLogP	7.77
TPSA	63.25 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.52
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea (CID 70793532) is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea.

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

The canonical SMILES for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea is O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)N[C@@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(I)cn1.

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

The InChIKey is GTUPMCFPKPRVNA-OLWNVYNHSA-N. The full InChI is InChI=1S/C33H30F4IN3O2/c34-26-17-24(16-25(18-26)33(35,36)37)32(19-22-8-3-1-4-9-22,30-15-14-27(38)20-39-30)41-31(42)40-28-12-7-13-29(28)43-21-23-10-5-2-6-11-23/h1-6,8-11,14-18,20,28-29H,7,12-13,19,21H2,(H2,40,41,42)/t28-,29-,32-/m0/s1.

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

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea has a molecular weight of 703.52 g/mol, XLogP of 7.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-[(1S,2S)-2-phenylmethoxycyclopentyl]urea is sourced from PubChem (CID 70793532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).