2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate

C27H34F3N3O3 — CID 162370355

IUPAC2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)OCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34F3N3O3/c28-27(29,30)36-25-8-6-24(7-9-25)33-17-12-23(13-18-33)31-26(34)35-19-14-21-10-15-32(16-11-21)20-22-4-2-1-3-5-22/h1-9,21,23H,10-20H2,(H,31,34)
InChIKeyXPZLRLYYGPWAMJ-UHFFFAOYSA-N
MW505.58 g/mol
LogP5.58
Rot. Bonds8

About 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate

2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate (PubChem CID 162370355) has the molecular formula C27H34F3N3O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate
PubChem CID162370355
Molecular FormulaC27H34F3N3O3
Molecular Weight505.58 g/mol
Exact Mass505.26
IUPAC Name2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)OCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34F3N3O3/c28-27(29,30)36-25-8-6-24(7-9-25)33-17-12-23(13-18-33)31-26(34)35-19-14-21-10-15-32(16-11-21)20-22-4-2-1-3-5-22/h1-9,21,23H,10-20H2,(H,31,34)
InChIKeyXPZLRLYYGPWAMJ-UHFFFAOYSA-N
XLogP5.58
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(1-benzhydrylazetidin-3-yl) N-[4-(trifluoromethoxy)phenyl]carbamate
CID 2822603
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
1-(1-(2-(4-Benzylpiperazin-1-yl)acetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780166
benzyl N-[(2R,3R,4S)-6-methoxy-3-methyl-2-propan-2-yl-1,2,3,4-tetrahydroquinolin-4-yl]carbamate
CID 70789614
1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 126711752
N-{2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl}-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105179
(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 129105181
N-{2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl}-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105187
N-{2-[1-benzyl-4-(hydroxymethyl)piperidin-4-yl]ethyl}-1-[3-fluoro-4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105231
N-{2-[1-benzyl-3-(hydroxymethyl)piperidin-4-yl]ethyl}-1-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105246
(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 129105255
N-[2-(1-benzylpiperidin-4-yl)ethyl]-1-[3-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 129105277

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate (CID 162370355) is 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate is O=C(NC1CCN(c2ccc(OC(F)(F)F)cc2)CC1)OCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate?
The InChIKey is XPZLRLYYGPWAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O3/c28-27(29,30)36-25-8-6-24(7-9-25)33-17-12-23(13-18-33)31-26(34)35-19-14-21-10-15-32(16-11-21)20-22-4-2-1-3-5-22/h1-9,21,23H,10-20H2,(H,31,34).
What are the key properties of 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate?
2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate has a molecular weight of 505.58 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)ethyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 162370355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).