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

C28H30FN3O3 — CID 10939698

IUPACmethyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30FN3O3/c1-35-27(33)24-8-5-9-26(31-28(34)30-23-6-3-2-4-7-23)25(24)19-32-16-14-21(15-17-32)18-20-10-12-22(29)13-11-20/h2-13,21H,14-19H2,1H3,(H2,30,31,34)
InChIKeyIYAXVOVEBDKYET-UHFFFAOYSA-N
MW475.56 g/mol
LogP5.71
Rot. Bonds7

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

methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate (PubChem CID 10939698) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate
PubChem CID10939698
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC Namemethyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30FN3O3/c1-35-27(33)24-8-5-9-26(31-28(34)30-23-6-3-2-4-7-23)25(24)19-32-16-14-21(15-17-32)18-20-10-12-22(29)13-11-20/h2-13,21H,14-19H2,1H3,(H2,30,31,34)
InChIKeyIYAXVOVEBDKYET-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 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate with MolForge

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Related Compounds

methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
CID 668465
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
CID 10983419
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983981
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzamide
CID 11038430
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-N-methyl-3-(3-phenyl-ureido)-benzamide
CID 11762511
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11763035
1-(3-Carbomethoxyphenyl)-3-benzyl-quinazoline-2,4-dione
CID 14442114
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 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate?
The IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate (CID 10939698) is methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate?
The canonical SMILES for methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate is COC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate?
The InChIKey is IYAXVOVEBDKYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-35-27(33)24-8-5-9-26(31-28(34)30-23-6-3-2-4-7-23)25(24)19-32-16-14-21(15-17-32)18-20-10-12-22(29)13-11-20/h2-13,21H,14-19H2,1H3,(H2,30,31,34).
What are the key properties of methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate?
methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(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 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenylcarbamoylamino)benzoate is sourced from PubChem (CID 10939698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).