1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea

C28H32FN3O2 — CID 67698574

IUPAC1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccccc3F)cc2)C2CCCCC2)c(C)n1
InChIInChI=1S/C28H32FN3O2/c1-19-17-20(2)30-21(3)27(19)31-28(33)32(23-9-5-4-6-10-23)18-22-13-15-24(16-14-22)34-26-12-8-7-11-25(26)29/h7-8,11-17,23H,4-6,9-10,18H2,1-3H3,(H,31,33)
InChIKeyUWXYPKXWCNFCNQ-UHFFFAOYSA-N
MW461.58 g/mol
LogP7.31
Rot. Bonds6

About 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea

1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea (PubChem CID 67698574) has the molecular formula C28H32FN3O2 and a molecular weight of 461.58 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
PubChem CID67698574
Molecular FormulaC28H32FN3O2
Molecular Weight461.58 g/mol
Exact Mass461.25
IUPAC Name1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea
SMILESCc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccccc3F)cc2)C2CCCCC2)c(C)n1
InChIInChI=1S/C28H32FN3O2/c1-19-17-20(2)30-21(3)27(19)31-28(33)32(23-9-5-4-6-10-23)18-22-13-15-24(16-14-22)34-26-12-8-7-11-25(26)29/h7-8,11-17,23H,4-6,9-10,18H2,1-3H3,(H,31,33)
InChIKeyUWXYPKXWCNFCNQ-UHFFFAOYSA-N
XLogP7.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
The IUPAC name of 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea (CID 67698574) is 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea.
What is the SMILES notation for 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
The canonical SMILES for 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea is Cc1cc(C)c(NC(=O)N(Cc2ccc(Oc3ccccc3F)cc2)C2CCCCC2)c(C)n1.
What is the InChIKey of 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
The InChIKey is UWXYPKXWCNFCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O2/c1-19-17-20(2)30-21(3)27(19)31-28(33)32(23-9-5-4-6-10-23)18-22-13-15-24(16-14-22)34-26-12-8-7-11-25(26)29/h7-8,11-17,23H,4-6,9-10,18H2,1-3H3,(H,31,33).
What are the key properties of 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea?
1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea has a molecular weight of 461.58 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[[4-(2-fluorophenoxy)phenyl]methyl]-3-(2,4,6-trimethyl-3-pyridinyl)urea is sourced from PubChem (CID 67698574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).