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

C29H35FN3O3+ — CID 18433313

IUPAC1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea
SMILESC#CC[N+]1(CCCNC(=O)Nc2cc(C(C)=O)cc(C(C)=O)c2)CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H34FN3O3/c1-4-13-33(15-10-24(11-16-33)17-23-6-8-27(30)9-7-23)14-5-12-31-29(36)32-28-19-25(21(2)34)18-26(20-28)22(3)35/h1,6-9,18-20,24H,5,10-17H2,2-3H3,(H-,31,32,36)/p+1
InChIKeyFYXSKTKUCVQCRH-UHFFFAOYSA-O
MW492.62 g/mol
LogP4.85
Rot. Bonds10

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

1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea (PubChem CID 18433313) has the molecular formula C29H35FN3O3+ and a molecular weight of 492.62 g/mol. Its IUPAC name is 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea.

Molecular Properties

Compound Name1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea
PubChem CID18433313
Molecular FormulaC29H35FN3O3+
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea
SMILESC#CC[N+]1(CCCNC(=O)Nc2cc(C(C)=O)cc(C(C)=O)c2)CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H34FN3O3/c1-4-13-33(15-10-24(11-16-33)17-23-6-8-27(30)9-7-23)14-5-12-31-29(36)32-28-19-25(21(2)34)18-26(20-28)22(3)35/h1,6-9,18-20,24H,5,10-17H2,2-3H3,(H-,31,32,36)/p+1
InChIKeyFYXSKTKUCVQCRH-UHFFFAOYSA-O
XLogP4.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-(2-oxopropyl)piperidin-1-ium-1-yl]propyl]urea
CID 18433311
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-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea?
The IUPAC name of 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea (CID 18433313) is 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea.
What is the SMILES notation for 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea?
The canonical SMILES for 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea is C#CC[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-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea?
The InChIKey is FYXSKTKUCVQCRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34FN3O3/c1-4-13-33(15-10-24(11-16-33)17-23-6-8-27(30)9-7-23)14-5-12-31-29(36)32-28-19-25(21(2)34)18-26(20-28)22(3)35/h1,6-9,18-20,24H,5,10-17H2,2-3H3,(H-,31,32,36)/p+1.
What are the key properties of 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea?
1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea has a molecular weight of 492.62 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diacetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]-1-prop-2-ynylpiperidin-1-ium-1-yl]propyl]urea is sourced from PubChem (CID 18433313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).