methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate

C26H28FN3O4 — CID 24732237

IUPACmethyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(Cc3ccco3)C(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C26H28FN3O4/c1-33-25(31)20-9-7-19(8-10-20)17-29-13-11-23(12-14-29)30(18-24-6-3-15-34-24)26(32)28-22-5-2-4-21(27)16-22/h2-10,15-16,23H,11-14,17-18H2,1H3,(H,28,32)
InChIKeyXYNOOVYCMJDJTD-UHFFFAOYSA-N
MW465.53 g/mol
LogP4.90
Rot. Bonds7

About methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate (PubChem CID 24732237) has the molecular formula C26H28FN3O4 and a molecular weight of 465.53 g/mol. Its IUPAC name is methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
PubChem CID24732237
Molecular FormulaC26H28FN3O4
Molecular Weight465.53 g/mol
Exact Mass465.21
IUPAC Namemethyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(N(Cc3ccco3)C(=O)Nc3cccc(F)c3)CC2)cc1
InChIInChI=1S/C26H28FN3O4/c1-33-25(31)20-9-7-19(8-10-20)17-29-13-11-23(12-14-29)30(18-24-6-3-15-34-24)26(32)28-22-5-2-4-21(27)16-22/h2-10,15-16,23H,11-14,17-18H2,1H3,(H,28,32)
InChIKeyXYNOOVYCMJDJTD-UHFFFAOYSA-N
XLogP4.90
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[4-[furan-2-ylmethyl-(4-methylsulfonylbenzoyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732494
methyl 4-[[4-[(3-acetylphenyl)carbamoyl-(cyclopropylmethyl)amino]piperidin-1-yl]methyl]benzoate
CID 24732230
1-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703390
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
1-(1-acetylpiperidin-4-yl)-3-(3,5-dimethylphenyl)-1-(furan-2-ylmethyl)urea
CID 20908002
1-cyclopropyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-(furan-2-ylmethyl)urea
CID 71895896
3-(4-fluorophenyl)-1-[(3-fluorophenyl)methyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 67037919
3-(2,4-dimethoxyphenyl)-1-(1-ethylpiperidin-4-yl)-1-(furan-2-ylmethyl)urea
CID 20908037
N-(3-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)benzamide
CID 19062870
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229
1-(1-benzylpiperidin-4-yl)-1-[(4-tert-butylphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42704267
2-[(3-fluorophenyl)carbamoyl-(oxolan-2-ylmethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)acetamide
CID 4059297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate (CID 24732237) is methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(N(Cc3ccco3)C(=O)Nc3cccc(F)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
The InChIKey is XYNOOVYCMJDJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4/c1-33-25(31)20-9-7-19(8-10-20)17-29-13-11-23(12-14-29)30(18-24-6-3-15-34-24)26(32)28-22-5-2-4-21(27)16-22/h2-10,15-16,23H,11-14,17-18H2,1H3,(H,28,32).
What are the key properties of methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate has a molecular weight of 465.53 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(3-fluorophenyl)carbamoyl-(furan-2-ylmethyl)amino]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 24732237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).