1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

C28H36FN5O3 — CID 155565347

IUPAC1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C28H36FN5O3/c1-21-18-30-20-33(21)14-4-13-31-28(35)34(25-9-10-26(36-2)27(17-25)37-3)24-11-15-32(16-12-24)19-22-5-7-23(29)8-6-22/h5-10,17-18,20,24H,4,11-16,19H2,1-3H3,(H,31,35)
InChIKeyUYNAZKOUAWHVRU-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.62
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea

1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (PubChem CID 155565347) has the molecular formula C28H36FN5O3 and a molecular weight of 509.63 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
PubChem CID155565347
Molecular FormulaC28H36FN5O3
Molecular Weight509.63 g/mol
Exact Mass509.28
IUPAC Name1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
SMILESCOc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3ccc(F)cc3)CC2)cc1OC
InChIInChI=1S/C28H36FN5O3/c1-21-18-30-20-33(21)14-4-13-31-28(35)34(25-9-10-26(36-2)27(17-25)37-3)24-11-15-32(16-12-24)19-22-5-7-23(29)8-6-22/h5-10,17-18,20,24H,4,11-16,19H2,1-3H3,(H,31,35)
InChIKeyUYNAZKOUAWHVRU-UHFFFAOYSA-N
XLogP4.62
TPSA71.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea (CID 155565347) is 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(Cc3ccc(F)cc3)CC2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
The InChIKey is UYNAZKOUAWHVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O3/c1-21-18-30-20-33(21)14-4-13-31-28(35)34(25-9-10-26(36-2)27(17-25)37-3)24-11-15-32(16-12-24)19-22-5-7-23(29)8-6-22/h5-10,17-18,20,24H,4,11-16,19H2,1-3H3,(H,31,35).
What are the key properties of 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea?
1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea has a molecular weight of 509.63 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-[3-(5-methylimidazol-1-yl)propyl]urea is sourced from PubChem (CID 155565347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).