methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate

C28H30ClFN2O2 — CID 57499811

IUPACmethyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30ClFN2O2/c1-34-28(33)32(19-22-5-4-7-25(29)17-22)20-24-6-2-3-8-27(24)23-13-15-31(16-14-23)18-21-9-11-26(30)12-10-21/h2-12,17,23H,13-16,18-20H2,1H3
InChIKeyMZBCKRFEUUDWRT-UHFFFAOYSA-N
MW481.01 g/mol
LogP6.63
Rot. Bonds7

About methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate

methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate (PubChem CID 57499811) has the molecular formula C28H30ClFN2O2 and a molecular weight of 481.01 g/mol. Its IUPAC name is methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
PubChem CID57499811
Molecular FormulaC28H30ClFN2O2
Molecular Weight481.01 g/mol
Exact Mass480.20
IUPAC Namemethyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate
SMILESCOC(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C28H30ClFN2O2/c1-34-28(33)32(19-22-5-4-7-25(29)17-22)20-24-6-2-3-8-27(24)23-13-15-31(16-14-23)18-21-9-11-26(30)12-10-21/h2-12,17,23H,13-16,18-20H2,1H3
InChIKeyMZBCKRFEUUDWRT-UHFFFAOYSA-N
XLogP6.63
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.01
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate (CID 57499811) is methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate is COC(=O)N(Cc1cccc(Cl)c1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is MZBCKRFEUUDWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN2O2/c1-34-28(33)32(19-22-5-4-7-25(29)17-22)20-24-6-2-3-8-27(24)23-13-15-31(16-14-23)18-21-9-11-26(30)12-10-21/h2-12,17,23H,13-16,18-20H2,1H3.
What are the key properties of methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate?
methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 481.01 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-chlorophenyl)methyl]-N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 57499811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).