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

C28H31FN2O2 — CID 57430059

IUPACmethyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN2O2/c1-33-28(32)31(20-22-7-3-2-4-8-22)21-25-9-5-6-10-27(25)24-15-17-30(18-16-24)19-23-11-13-26(29)14-12-23/h2-14,24H,15-21H2,1H3
InChIKeyNPYQDKIZDBRILL-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.97
Rot. Bonds7

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

methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 57430059) has the molecular formula C28H31FN2O2 and a molecular weight of 446.57 g/mol. Its IUPAC name is methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID57430059
Molecular FormulaC28H31FN2O2
Molecular Weight446.57 g/mol
Exact Mass446.24
IUPAC Namemethyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1ccccc1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN2O2/c1-33-28(32)31(20-22-7-3-2-4-8-22)21-25-9-5-6-10-27(25)24-15-17-30(18-16-24)19-23-11-13-26(29)14-12-23/h2-14,24H,15-21H2,1H3
InChIKeyNPYQDKIZDBRILL-UHFFFAOYSA-N
XLogP5.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate with MolForge

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Related Compounds

(2,2-Diphenyl-ethyl)-[1-(4-fluoro-benzyl)-piperidin-4-ylmethyl]-methyl-amine
CID 10788074
1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885
Methyl 4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene}piperidine-1-carboxylate
CID 491983
Methyl 7,8-dimethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 24901532
N-benzyl-1-(4-fluorobenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide
CID 2903539
Methyl 2-benzhydryl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3234918
Methyl 9-benzhydryl-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3235052
[1-[[2-(2-Fluorophenyl)phenyl]methyl]piperidin-4-yl]-(4-phenylpiperidin-1-yl)methanone
CID 134797590
(4-Benzylpiperidin-1-yl)-[1-[[2-(2-fluorophenyl)phenyl]methyl]piperidin-4-yl]methanone
CID 134799677
Ethyl 3-methyl-4-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 39056

Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate (CID 57430059) is methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate is COC(=O)N(Cc1ccccc1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is NPYQDKIZDBRILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN2O2/c1-33-28(32)31(20-22-7-3-2-4-8-22)21-25-9-5-6-10-27(25)24-15-17-30(18-16-24)19-23-11-13-26(29)14-12-23/h2-14,24H,15-21H2,1H3.
What are the key properties of methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
methyl N-benzyl-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 446.57 g/mol, XLogP of 5.97, 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]phenyl]methyl]carbamate is sourced from PubChem (CID 57430059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).