1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea

C29H37FN3O4+ — CID 18433311

IUPAC1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea
SMILESCC(=O)C[N+]1(CCCNC(=O)Nc2cc(C(C)=O)cc(C(C)=O)c2)CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H36FN3O4/c1-20(34)19-33(13-9-24(10-14-33)15-23-5-7-27(30)8-6-23)12-4-11-31-29(37)32-28-17-25(21(2)35)16-26(18-28)22(3)36/h5-8,16-18,24H,4,9-15,19H2,1-3H3,(H-,31,32,37)/p+1
InChIKeyMAYOWDGZEOFCRK-UHFFFAOYSA-O
MW510.63 g/mol
LogP4.80
Rot. Bonds11

About 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea

1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea (PubChem CID 18433311) has the molecular formula C29H37FN3O4+ and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea
PubChem CID18433311
Molecular FormulaC29H37FN3O4+
Molecular Weight510.63 g/mol
Exact Mass510.28
IUPAC Name1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea
SMILESCC(=O)C[N+]1(CCCNC(=O)Nc2cc(C(C)=O)cc(C(C)=O)c2)CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H36FN3O4/c1-20(34)19-33(13-9-24(10-14-33)15-23-5-7-27(30)8-6-23)12-4-11-31-29(37)32-28-17-25(21(2)35)16-26(18-28)22(3)36/h5-8,16-18,24H,4,9-15,19H2,1-3H3,(H-,31,32,37)/p+1
InChIKeyMAYOWDGZEOFCRK-UHFFFAOYSA-O
XLogP4.80
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea
CID 18433313
1-(3-acetylphenyl)-3-[3-[1-(cyclopropylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]urea
CID 18433235
1-cyano-3-(3,5-diacetylphenyl)-2-[3-[1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-1-ium-1-yl]propyl]guanidine
CID 18433304
1-(3,5-diacetylphenyl)-3-[3-[(2S,4R)-1-ethyl-4-[(4-fluorophenyl)methyl]piperidin-2-yl]propyl]urea
CID 153458837
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
1-cyano-3-(3,5-diacetylphenyl)-2-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-enylpiperidin-1-ium-1-yl]propyl]guanidine
CID 18433226
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
5-[4-[(4-fluorophenyl)methyl-methylamino]butylcarbamoylamino]-1-N,1-N,3-N,3-N-tetramethylbenzene-1,3-dicarboxamide
CID 59862616
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
CID 22504630
1-(4-fluorophenyl)-3-[3-[4-[(3-methoxyphenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393448
1-(4-fluorophenyl)-3-[2-[(2S,5S)-5-[(4-fluorophenyl)methyl]piperidin-2-yl]ethyl]urea
CID 22966157
1-(4-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]urea
CID 59323215

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea?
The IUPAC name of 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea (CID 18433311) is 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea.
What is the SMILES notation for 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea?
The canonical SMILES for 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea is CC(=O)C[N+]1(CCCNC(=O)Nc2cc(C(C)=O)cc(C(C)=O)c2)CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea?
The InChIKey is MAYOWDGZEOFCRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36FN3O4/c1-20(34)19-33(13-9-24(10-14-33)15-23-5-7-27(30)8-6-23)12-4-11-31-29(37)32-28-17-25(21(2)35)16-26(18-28)22(3)36/h5-8,16-18,24H,4,9-15,19H2,1-3H3,(H-,31,32,37)/p+1.
What are the key properties of 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea?
1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea has a molecular weight of 510.63 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea is sourced from PubChem (CID 18433311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).