1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea

C27H35FN2O5 — CID 10163215

About 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea

1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea (PubChem CID 10163215) has the molecular formula C27H35FN2O5 and a molecular weight of 486.58 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
• PubChem CID: 10163215
• Molecular Formula: C27H35FN2O5
• Molecular Weight: 486.58 g/mol
• Exact Mass: 486.25
• IUPAC Name: 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
• SMILES: COC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)NC4(CO)CCCC4)cc3)c2)CCOCC1
• InChI: InChI=1S/C27H35FN2O5/c1-30(25(32)29-26(19-31)9-3-4-10-26)23-7-5-20(6-8-23)18-35-24-16-21(15-22(28)17-24)27(33-2)11-13-34-14-12-27/h5-8,15-17,31H,3-4,9-14,18-19H2,1-2H3,(H,29,32)
• InChIKey: AZKRBFDAQYURTC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 80.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.58
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea?

The IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea (CID 10163215) is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea.

What is the SMILES notation for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea?

The canonical SMILES for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea is COC1(c2cc(F)cc(OCc3ccc(N(C)C(=O)NC4(CO)CCCC4)cc3)c2)CCOCC1.

What is the InChIKey of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea?

The InChIKey is AZKRBFDAQYURTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O5/c1-30(25(32)29-26(19-31)9-3-4-10-26)23-7-5-20(6-8-23)18-35-24-16-21(15-22(28)17-24)27(33-2)11-13-34-14-12-27/h5-8,15-17,31H,3-4,9-14,18-19H2,1-2H3,(H,29,32).

What are the key properties of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea?

1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea has a molecular weight of 486.58 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea is sourced from PubChem (CID 10163215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).