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

C30H32FN3O4 — CID 10864223

IUPACmethyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H32FN3O4/c1-20(35)23-4-3-5-27(18-23)32-30(37)33-28-11-8-24(29(36)38-2)17-25(28)19-34-14-12-22(13-15-34)16-21-6-9-26(31)10-7-21/h3-11,17-18,22H,12-16,19H2,1-2H3,(H2,32,33,37)
InChIKeyHVDRJOSWHPOEEN-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.91
Rot. Bonds8

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

methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 10864223) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
PubChem CID10864223
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Namemethyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C30H32FN3O4/c1-20(35)23-4-3-5-27(18-23)32-30(37)33-28-11-8-24(29(36)38-2)17-25(28)19-34-14-12-22(13-15-34)16-21-6-9-26(31)10-7-21/h3-11,17-18,22H,12-16,19H2,1-2H3,(H2,32,33,37)
InChIKeyHVDRJOSWHPOEEN-UHFFFAOYSA-N
XLogP5.91
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (CID 10864223) is methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(NC(=O)Nc2cccc(C(C)=O)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is HVDRJOSWHPOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-20(35)23-4-3-5-27(18-23)32-30(37)33-28-11-8-24(29(36)38-2)17-25(28)19-34-14-12-22(13-15-34)16-21-6-9-26(31)10-7-21/h3-11,17-18,22H,12-16,19H2,1-2H3,(H2,32,33,37).
What are the key properties of methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 517.60 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-acetylphenyl)carbamoylamino]-3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 10864223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).