1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea

C24H32F2N2O2 — CID 11546213

IUPAC1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea
SMILESO=C(NC1CCC(OCc2c(F)cccc2F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32F2N2O2/c25-21-2-1-3-22(26)20(21)14-30-19-6-4-18(5-7-19)27-23(29)28-24-11-15-8-16(12-24)10-17(9-15)13-24/h1-3,15-19H,4-14H2,(H2,27,28,29)
InChIKeyBYVQOOJCIFDJPB-UHFFFAOYSA-N
MW418.53 g/mol
LogP5.06
Rot. Bonds5

About 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea

1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea (PubChem CID 11546213) has the molecular formula C24H32F2N2O2 and a molecular weight of 418.53 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea
PubChem CID11546213
Molecular FormulaC24H32F2N2O2
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea
SMILESO=C(NC1CCC(OCc2c(F)cccc2F)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H32F2N2O2/c25-21-2-1-3-22(26)20(21)14-30-19-6-4-18(5-7-19)27-23(29)28-24-11-15-8-16(12-24)10-17(9-15)13-24/h1-3,15-19H,4-14H2,(H2,27,28,29)
InChIKeyBYVQOOJCIFDJPB-UHFFFAOYSA-N
XLogP5.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea (CID 11546213) is 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea is O=C(NC1CCC(OCc2c(F)cccc2F)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea?
The InChIKey is BYVQOOJCIFDJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2N2O2/c25-21-2-1-3-22(26)20(21)14-30-19-6-4-18(5-7-19)27-23(29)28-24-11-15-8-16(12-24)10-17(9-15)13-24/h1-3,15-19H,4-14H2,(H2,27,28,29).
What are the key properties of 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea?
1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea has a molecular weight of 418.53 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[(2,6-difluorophenyl)methoxy]cyclohexyl]urea is sourced from PubChem (CID 11546213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).