1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea

C27H38F2N2O3 — CID 11641460

IUPAC1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea
SMILESCC(C)Oc1cc(F)c(COC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1
InChIInChI=1S/C27H38F2N2O3/c1-16(2)34-22-10-24(28)23(25(29)11-22)15-33-21-5-3-20(4-6-21)30-26(32)31-27-12-17-7-18(13-27)9-19(8-17)14-27/h10-11,16-21H,3-9,12-15H2,1-2H3,(H2,30,31,32)
InChIKeyAHBBUWVOFCIJOB-UHFFFAOYSA-N
MW476.61 g/mol
LogP5.85
Rot. Bonds7

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

1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea (PubChem CID 11641460) has the molecular formula C27H38F2N2O3 and a molecular weight of 476.61 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea
PubChem CID11641460
Molecular FormulaC27H38F2N2O3
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea
SMILESCC(C)Oc1cc(F)c(COC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1
InChIInChI=1S/C27H38F2N2O3/c1-16(2)34-22-10-24(28)23(25(29)11-22)15-33-21-5-3-20(4-6-21)30-26(32)31-27-12-17-7-18(13-27)9-19(8-17)14-27/h10-11,16-21H,3-9,12-15H2,1-2H3,(H2,30,31,32)
InChIKeyAHBBUWVOFCIJOB-UHFFFAOYSA-N
XLogP5.85
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea (CID 11641460) is 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea is CC(C)Oc1cc(F)c(COC2CCC(NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)c(F)c1.
What is the InChIKey of 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea?
The InChIKey is AHBBUWVOFCIJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2N2O3/c1-16(2)34-22-10-24(28)23(25(29)11-22)15-33-21-5-3-20(4-6-21)30-26(32)31-27-12-17-7-18(13-27)9-19(8-17)14-27/h10-11,16-21H,3-9,12-15H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea?
1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea has a molecular weight of 476.61 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[4-[(2,6-difluoro-4-propan-2-yloxyphenyl)methoxy]cyclohexyl]urea is sourced from PubChem (CID 11641460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).