1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea

C24H33FN2O — CID 16756509

IUPAC1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea
SMILESO=C(NC1CCC(Cc2ccc(F)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33FN2O/c25-21-5-1-16(2-6-21)9-17-3-7-22(8-4-17)26-23(28)27-24-13-18-10-19(14-24)12-20(11-18)15-24/h1-2,5-6,17-20,22H,3-4,7-15H2,(H2,26,27,28)
InChIKeyXTHNGAWYQCTSRJ-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.20
Rot. Bonds4

About 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea

1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea (PubChem CID 16756509) has the molecular formula C24H33FN2O and a molecular weight of 384.54 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea
PubChem CID16756509
Molecular FormulaC24H33FN2O
Molecular Weight384.54 g/mol
Exact Mass384.26
IUPAC Name1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea
SMILESO=C(NC1CCC(Cc2ccc(F)cc2)CC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H33FN2O/c25-21-5-1-16(2-6-21)9-17-3-7-22(8-4-17)26-23(28)27-24-13-18-10-19(14-24)12-20(11-18)15-24/h1-2,5-6,17-20,22H,3-4,7-15H2,(H2,26,27,28)
InChIKeyXTHNGAWYQCTSRJ-UHFFFAOYSA-N
XLogP5.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea (CID 16756509) is 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea is O=C(NC1CCC(Cc2ccc(F)cc2)CC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea?
The InChIKey is XTHNGAWYQCTSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN2O/c25-21-5-1-16(2-6-21)9-17-3-7-22(8-4-17)26-23(28)27-24-13-18-10-19(14-24)12-20(11-18)15-24/h1-2,5-6,17-20,22H,3-4,7-15H2,(H2,26,27,28).
What are the key properties of 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea?
1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea has a molecular weight of 384.54 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[(4-fluorophenyl)methyl]cyclohexyl]urea is sourced from PubChem (CID 16756509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).