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

C29H33FN2O2 — CID 57499791

IUPACmethyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate
SMILESCOC(=O)N(CCc1ccccc1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN2O2/c1-34-29(33)32(20-15-23-7-3-2-4-8-23)22-26-9-5-6-10-28(26)25-16-18-31(19-17-25)21-24-11-13-27(30)14-12-24/h2-14,25H,15-22H2,1H3
InChIKeyPCIMUZQCRRGMGK-UHFFFAOYSA-N
MW460.59 g/mol
LogP6.02
Rot. Bonds8

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

methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate (PubChem CID 57499791) has the molecular formula C29H33FN2O2 and a molecular weight of 460.59 g/mol. Its IUPAC name is methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate.

Molecular Properties

Compound Namemethyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate
PubChem CID57499791
Molecular FormulaC29H33FN2O2
Molecular Weight460.59 g/mol
Exact Mass460.25
IUPAC Namemethyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate
SMILESCOC(=O)N(CCc1ccccc1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN2O2/c1-34-29(33)32(20-15-23-7-3-2-4-8-23)22-26-9-5-6-10-28(26)25-16-18-31(19-17-25)21-24-11-13-27(30)14-12-24/h2-14,25H,15-22H2,1H3
InChIKeyPCIMUZQCRRGMGK-UHFFFAOYSA-N
XLogP6.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The IUPAC name of methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate (CID 57499791) is methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate.
What is the SMILES notation for methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The canonical SMILES for methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate is COC(=O)N(CCc1ccccc1)Cc1ccccc1C1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate?
The InChIKey is PCIMUZQCRRGMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN2O2/c1-34-29(33)32(20-15-23-7-3-2-4-8-23)22-26-9-5-6-10-28(26)25-16-18-31(19-17-25)21-24-11-13-27(30)14-12-24/h2-14,25H,15-22H2,1H3.
What are the key properties of methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate?
methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate has a molecular weight of 460.59 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]phenyl]methyl]-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 57499791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).