methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate

C30H32FN3O4 — CID 11763035

IUPACmethyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H32FN3O4/c1-20(35)23-5-3-6-25(18-23)32-30(37)33-28-8-4-7-26(29(36)38-2)27(28)19-34-15-13-22(14-16-34)17-21-9-11-24(31)12-10-21/h3-12,18,22H,13-17,19H2,1-2H3,(H2,32,33,37)
InChIKeyQPKZYMPVZYOAII-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.91
Rot. Bonds8

About methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate

methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 11763035) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
PubChem CID11763035
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Namemethyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C30H32FN3O4/c1-20(35)23-5-3-6-25(18-23)32-30(37)33-28-8-4-7-26(29(36)38-2)27(28)19-34-15-13-22(14-16-34)17-21-9-11-24(31)12-10-21/h3-12,18,22H,13-17,19H2,1-2H3,(H2,32,33,37)
InChIKeyQPKZYMPVZYOAII-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

Analyze methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
CID 668465
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-benzamide
CID 9892753
Methyl 3-amino-2-[(4-phenylpiperazin-1-yl)methyl]benzoate
CID 1475138
Methyl 2-({[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2211563
3-[3-(3-Cyano-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 10874762
4-[3-(3-Cyano-phenyl)-ureido]-3-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 10929194
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid
CID 10983419
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983981
1-(3-Acetyl-phenyl)-3-{2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-phenyl}-urea
CID 11037869
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzamide
CID 11038430
3-[3-(3,3-Diphenylpropyl)-3-(2-morpholin-4-ylethyl)ureido]benzoic acid isopropyl ester
CID 16737152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate (CID 11763035) is methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1cccc(NC(=O)Nc2cccc(C(C)=O)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is QPKZYMPVZYOAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-20(35)23-5-3-6-25(18-23)32-30(37)33-28-8-4-7-26(29(36)38-2)27(28)19-34-15-13-22(14-16-34)17-21-9-11-24(31)12-10-21/h3-12,18,22H,13-17,19H2,1-2H3,(H2,32,33,37).
What are the key properties of methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate?
methyl 3-[(3-acetylphenyl)carbamoylamino]-2-[[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 3-[(3-acetylphenyl)carbamoylamino]-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 11763035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).