methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate

C28H30FN3O3 — CID 23497296

IUPACmethyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H30FN3O3/c1-35-27(33)22-9-12-26(31-28(34)30-25-5-3-2-4-6-25)23(18-22)19-32-15-13-21(14-16-32)17-20-7-10-24(29)11-8-20/h2-12,18,21H,13-17,19H2,1H3,(H2,30,31,34)
InChIKeyHSYFMBNKJSZPKS-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.71
Rot. Bonds7

About methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate

methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate (PubChem CID 23497296) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate
PubChem CID23497296
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Namemethyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2ccccc2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H30FN3O3/c1-35-27(33)22-9-12-26(31-28(34)30-25-5-3-2-4-6-25)23(18-22)19-32-15-13-21(14-16-32)17-20-7-10-24(29)11-8-20/h2-12,18,21H,13-17,19H2,1H3,(H2,30,31,34)
InChIKeyHSYFMBNKJSZPKS-UHFFFAOYSA-N
XLogP5.71
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate with MolForge

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Related Compounds

1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]acetyl]phenyl]-3-phenylurea
CID 10884773
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 23497310
1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]naphthalen-1-yl]urea
CID 11081509
1-(2,4-difluorophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 15989563
1-benzyl-3-[2-[(4-benzylpiperidin-1-yl)methyl]phenyl]urea
CID 11133428
dimethyl 2-[(4-benzylpiperidine-1-carbothioyl)amino]benzene-1,4-dicarboxylate
CID 46506367
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393282
methyl 3-[[3-(4-benzylpiperidin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108952168
2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-N-phenylpyrrolidine-1-carboxamide
CID 91479957
1-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-methoxyphenyl)urea
CID 22430447
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
1-(3-acetylphenyl)-3-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-hydroxypropyl]urea
CID 22504630

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate?
The IUPAC name of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate (CID 23497296) is methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate?
The canonical SMILES for methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate is COC(=O)c1ccc(NC(=O)Nc2ccccc2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate?
The InChIKey is HSYFMBNKJSZPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-35-27(33)22-9-12-26(31-28(34)30-25-5-3-2-4-6-25)23(18-22)19-32-15-13-21(14-16-32)17-20-7-10-24(29)11-8-20/h2-12,18,21H,13-17,19H2,1H3,(H2,30,31,34).
What are the key properties of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate?
methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate has a molecular weight of 475.56 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 23497296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).