1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea

C27H36FN3O2 — CID 11385474

IUPAC1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C27H36FN3O2/c1-33-26-7-3-6-25(18-26)30-27(32)29-24-5-2-4-22(17-24)19-31-14-12-21(13-15-31)16-20-8-10-23(28)11-9-20/h3,6-11,18,21-22,24H,2,4-5,12-17,19H2,1H3,(H2,29,30,32)
InChIKeyJGTFGENGLZWIEQ-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.47
Rot. Bonds7

About 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea

1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea (PubChem CID 11385474) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
PubChem CID11385474
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC2CCCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIInChI=1S/C27H36FN3O2/c1-33-26-7-3-6-25(18-26)30-27(32)29-24-5-2-4-22(17-24)19-31-14-12-21(13-15-31)16-20-8-10-23(28)11-9-20/h3,6-11,18,21-22,24H,2,4-5,12-17,19H2,1H3,(H2,29,30,32)
InChIKeyJGTFGENGLZWIEQ-UHFFFAOYSA-N
XLogP5.47
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)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-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea (CID 11385474) is 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC2CCCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1.
What is the InChIKey of 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
The InChIKey is JGTFGENGLZWIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-33-26-7-3-6-25(18-26)30-27(32)29-24-5-2-4-22(17-24)19-31-14-12-21(13-15-31)16-20-8-10-23(28)11-9-20/h3,6-11,18,21-22,24H,2,4-5,12-17,19H2,1H3,(H2,29,30,32).
What are the key properties of 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea?
1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea has a molecular weight of 453.60 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 11385474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).