1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea

About 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea

1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea (PubChem CID 70793560) has the molecular formula C27H27F4IN4O and a molecular weight of 626.44 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name	1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea
PubChem CID	70793560
Molecular Formula	C27H27F4IN4O
Molecular Weight	626.44 g/mol
Exact Mass	626.12
IUPAC Name	1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea
SMILES	CN1CCC(NC(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(I)cn2)CC1
InChI	InChI=1S/C27H27F4IN4O/c1-36-11-9-23(10-12-36)34-25(37)35-26(16-18-5-3-2-4-6-18,24-8-7-22(32)17-33-24)19-13-20(27(29,30)31)15-21(28)14-19/h2-8,13-15,17,23H,9-12,16H2,1H3,(H2,34,35,37)/t26-/m1/s1
InChIKey	BKCFROARPPWAOM-AREMUKBSSA-N
XLogP	5.72
TPSA	57.26 Å²
H-Bond Donors	2
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	5.72
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-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?

The IUPAC name of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea (CID 70793560) is 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea.

What is the SMILES notation for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?

The canonical SMILES for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea is CN1CCC(NC(=O)N[C@](Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(I)cn2)CC1.

What is the InChIKey of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?

The InChIKey is BKCFROARPPWAOM-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27F4IN4O/c1-36-11-9-23(10-12-36)34-25(37)35-26(16-18-5-3-2-4-6-18,24-8-7-22(32)17-33-24)19-13-20(27(29,30)31)15-21(28)14-19/h2-8,13-15,17,23H,9-12,16H2,1H3,(H2,34,35,37)/t26-/m1/s1.

What are the key properties of 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea?

1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea has a molecular weight of 626.44 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-iodo-2-pyridinyl)-2-phenylethyl]-3-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 70793560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).