methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate

C29H33FN2O2 — CID 69494799

IUPACmethyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)Cc1ccc(C)cc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN2O2/c1-22-8-11-26(21-32(29(33)34-2)20-23-6-4-3-5-7-23)28(18-22)25-14-16-31(17-15-25)19-24-9-12-27(30)13-10-24/h3-13,18,25H,14-17,19-21H2,1-2H3
InChIKeyAQWRBGWYADZMSI-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.28
Rot. Bonds7

About methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate

methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate (PubChem CID 69494799) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate
PubChem CID69494799
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Namemethyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)Cc1ccc(C)cc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN2O2/c1-22-8-11-26(21-32(29(33)34-2)20-23-6-4-3-5-7-23)28(18-22)25-14-16-31(17-15-25)19-24-9-12-27(30)13-10-24/h3-13,18,25H,14-17,19-21H2,1-2H3
InChIKeyAQWRBGWYADZMSI-UHFFFAOYSA-N
XLogP6.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylcarbamate
CID 57430058
methyl N-cyclohexyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
CID 57499793
methyl N-benzyl-N-[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-methoxyphenyl]carbamate
CID 69494822
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270
N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-methoxyphenyl)acetamide
CID 23108892
N-benzyl-1-[(4-fluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 754317
3-ethyl-1-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-1-(3-methoxyphenyl)urea
CID 23108642
N-(4-fluorophenyl)-N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 46048008
N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 23108898
N-(2-chlorophenyl)-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 23108836
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]urea
CID 141100659
5-fluoro-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-2-methylbenzamide
CID 57430092

Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate (CID 69494799) is methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate is COC(=O)N(Cc1ccccc1)Cc1ccc(C)cc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate?
The InChIKey is AQWRBGWYADZMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-22-8-11-26(21-32(29(33)34-2)20-23-6-4-3-5-7-23)28(18-22)25-14-16-31(17-15-25)19-24-9-12-27(30)13-10-24/h3-13,18,25H,14-17,19-21H2,1-2H3.
What are the key properties of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate?
methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate has a molecular weight of 460.59 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-methylphenyl]methyl]carbamate is sourced from PubChem (CID 69494799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).