1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea

C24H30FN3O3 — CID 22504630

IUPAC1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
SMILESCC(=O)c1cccc(NC(=O)NCC(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H30FN3O3/c1-17(29)20-3-2-4-22(14-20)27-24(31)26-15-23(30)16-28-11-9-19(10-12-28)13-18-5-7-21(25)8-6-18/h2-8,14,19,23,30H,9-13,15-16H2,1H3,(H2,26,27,31)
InChIKeyIFFKFYZLXHIDRO-UHFFFAOYSA-N
MW427.52 g/mol
LogP3.47
Rot. Bonds8

About 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea

1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea (PubChem CID 22504630) has the molecular formula C24H30FN3O3 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
PubChem CID22504630
Molecular FormulaC24H30FN3O3
Molecular Weight427.52 g/mol
Exact Mass427.23
IUPAC Name1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
SMILESCC(=O)c1cccc(NC(=O)NCC(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H30FN3O3/c1-17(29)20-3-2-4-22(14-20)27-24(31)26-15-23(30)16-28-11-9-19(10-12-28)13-18-5-7-21(25)8-6-18/h2-8,14,19,23,30H,9-13,15-16H2,1H3,(H2,26,27,31)
InChIKeyIFFKFYZLXHIDRO-UHFFFAOYSA-N
XLogP3.47
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea (CID 22504630) is 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea is CC(=O)c1cccc(NC(=O)NCC(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea?
The InChIKey is IFFKFYZLXHIDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O3/c1-17(29)20-3-2-4-22(14-20)27-24(31)26-15-23(30)16-28-11-9-19(10-12-28)13-18-5-7-21(25)8-6-18/h2-8,14,19,23,30H,9-13,15-16H2,1H3,(H2,26,27,31).
What are the key properties of 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea?
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea has a molecular weight of 427.52 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea is sourced from PubChem (CID 22504630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).