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

C29H32FN3O4 — CID 10983980

IUPACmethyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H32FN3O4/c1-36-26-5-3-4-25(18-26)31-29(35)32-27-11-8-22(28(34)37-2)17-23(27)19-33-14-12-21(13-15-33)16-20-6-9-24(30)10-7-20/h3-11,17-18,21H,12-16,19H2,1-2H3,(H2,31,32,35)
InChIKeyAZNIXHOAQCCYOH-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.72
Rot. Bonds8

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

methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate (PubChem CID 10983980) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate
PubChem CID10983980
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC Namemethyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C29H32FN3O4/c1-36-26-5-3-4-25(18-26)31-29(35)32-27-11-8-22(28(34)37-2)17-23(27)19-33-14-12-21(13-15-33)16-20-6-9-24(30)10-7-20/h3-11,17-18,21H,12-16,19H2,1-2H3,(H2,31,32,35)
InChIKeyAZNIXHOAQCCYOH-UHFFFAOYSA-N
XLogP5.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-Methoxy-4-[3-(4-phenoxy-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 9806086
2-Methoxy-4-[3-(4-phenylamino-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 10255474
2-Methoxy-4-[3-(3-phenylamino-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 10436090
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-4-hydroxymethyl-phenyl}-3-(3-methoxy-phenyl)-urea
CID 10906911
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-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983981
4-(4-Benzyl-piperidin-1-ylmethyl)-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 11005432
2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-[3-(3-methoxy-phenyl)-ureido]-N-methyl-benzamide
CID 11134936
N-(3-methoxyphenyl)-4-(pyrrolidin-1-yl)-3-(trifluoromethyl)benzamide
CID 25175463
2-Methoxy-4-[3-(3-phenoxy-phenyl)-ureido]-N-(3-piperidin-1-yl-propyl)-benzamide
CID 44394922
(S)-4-(3-(2-((3-fluoro-4-methoxyphenyl)amino)-2-oxo-1-phenylethyl)ureido)-N-(6-(hydroxyamino)-6-oxohexyl)benzamide (L14)
CID 132274424
Ethyl 4-{[4-(3-methoxyphenyl)piperazinyl]carbonylamino}benzoate
CID 2212346

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate?
The IUPAC name of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate (CID 10983980) is methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate is COC(=O)c1ccc(NC(=O)Nc2cccc(OC)c2)c(CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate?
The InChIKey is AZNIXHOAQCCYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-36-26-5-3-4-25(18-26)31-29(35)32-27-11-8-22(28(34)37-2)17-23(27)19-33-14-12-21(13-15-33)16-20-6-9-24(30)10-7-20/h3-11,17-18,21H,12-16,19H2,1-2H3,(H2,31,32,35).
What are the key properties of methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate?
methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate has a molecular weight of 505.59 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-[(3-methoxyphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 10983980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).