1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

C23H27F4N3O — CID 22393474

IUPAC1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F4N3O/c24-20-7-5-17(6-8-20)15-18-9-13-30(14-10-18)12-2-11-28-22(31)29-21-4-1-3-19(16-21)23(25,26)27/h1,3-8,16,18H,2,9-15H2,(H2,28,29,31)
InChIKeyAPVMWUNIKUFKIJ-UHFFFAOYSA-N
MW437.48 g/mol
LogP5.31
Rot. Bonds7

About 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 22393474) has the molecular formula C23H27F4N3O and a molecular weight of 437.48 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID22393474
Molecular FormulaC23H27F4N3O
Molecular Weight437.48 g/mol
Exact Mass437.21
IUPAC Name1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F4N3O/c24-20-7-5-17(6-8-20)15-18-9-13-30(14-10-18)12-2-11-28-22(31)29-21-4-1-3-19(16-21)23(25,26)27/h1,3-8,16,18H,2,9-15H2,(H2,28,29,31)
InChIKeyAPVMWUNIKUFKIJ-UHFFFAOYSA-N
XLogP5.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 22393474) is 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is APVMWUNIKUFKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3O/c24-20-7-5-17(6-8-20)15-18-9-13-30(14-10-18)12-2-11-28-22(31)29-21-4-1-3-19(16-21)23(25,26)27/h1,3-8,16,18H,2,9-15H2,(H2,28,29,31).
What are the key properties of 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 437.48 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 22393474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).