benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate

C33H31F3N2O3 — CID 69217729

IUPACbenzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C33H31F3N2O3/c1-22-7-10-26(37-33(39)40-21-24-5-3-2-4-6-24)17-28(22)25-13-15-38(16-14-25)20-23-8-11-27(12-9-23)41-32-19-30(35)29(34)18-31(32)36/h2-12,17-19,25H,13-16,20-21H2,1H3,(H,37,39)
InChIKeyMZYBALXYQDMADM-UHFFFAOYSA-N
MW560.62 g/mol
LogP8.33
Rot. Bonds8

About benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate

benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate (PubChem CID 69217729) has the molecular formula C33H31F3N2O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
PubChem CID69217729
Molecular FormulaC33H31F3N2O3
Molecular Weight560.62 g/mol
Exact Mass560.23
IUPAC Namebenzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate
SMILESCc1ccc(NC(=O)OCc2ccccc2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1
InChIInChI=1S/C33H31F3N2O3/c1-22-7-10-26(37-33(39)40-21-24-5-3-2-4-6-24)17-28(22)25-13-15-38(16-14-25)20-23-8-11-27(12-9-23)41-32-19-30(35)29(34)18-31(32)36/h2-12,17-19,25H,13-16,20-21H2,1H3,(H,37,39)
InChIKeyMZYBALXYQDMADM-UHFFFAOYSA-N
XLogP8.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.62
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]piperidine-4-carboxamide
CID 140502338
(2S)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 140502320
N-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87737066
methyl N-[3-[1-[(4-ethylsulfonylphenyl)methyl]piperidin-4-yl]-4-methylphenyl]carbamate
CID 24753167
N-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]formamide
CID 87738206
N-[3-[1-[[4-(4-methoxyphenyl)sulfanylphenyl]methyl]piperidin-4-yl]-4-methylphenyl]-2-(methylamino)acetamide
CID 11720107
1-benzyl-4-(2,5-dimethylphenyl)piperidine
CID 130137270
5-[1-[[4-(3,4-difluorophenoxy)phenyl]methyl]piperidin-4-yl]-2-fluoro-4-methylaniline
CID 69218457
2-methyl-N-[4-methyl-3-[1-[(4-pyridin-2-ylsulfanylphenyl)methyl]piperidin-4-yl]phenyl]propanamide
CID 11712292
4-(2-methylphenyl)-N-(4-methylpiperazin-1-yl)-1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-1-ium-1-carboxamide
CID 91805394
2-(4-benzylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 2099416
1-[(4-fluorophenyl)methyl]-N-(4-phenoxyphenyl)piperidine-4-carboxamide
CID 45014769

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate?
The IUPAC name of benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate (CID 69217729) is benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate.
What is the SMILES notation for benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate?
The canonical SMILES for benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate is Cc1ccc(NC(=O)OCc2ccccc2)cc1C1CCN(Cc2ccc(Oc3cc(F)c(F)cc3F)cc2)CC1.
What is the InChIKey of benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate?
The InChIKey is MZYBALXYQDMADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N2O3/c1-22-7-10-26(37-33(39)40-21-24-5-3-2-4-6-24)17-28(22)25-13-15-38(16-14-25)20-23-8-11-27(12-9-23)41-32-19-30(35)29(34)18-31(32)36/h2-12,17-19,25H,13-16,20-21H2,1H3,(H,37,39).
What are the key properties of benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate?
benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate has a molecular weight of 560.62 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-methyl-3-[1-[[4-(2,4,5-trifluorophenoxy)phenyl]methyl]piperidin-4-yl]phenyl]carbamate is sourced from PubChem (CID 69217729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).