benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate

C24H19F3N2O2 — CID 164674994

IUPACbenzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
SMILESN#CC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H19F3N2O2/c25-24(26,27)29(23(30)31-17-18-7-3-1-4-8-18)16-22(15-28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,16-17H2
InChIKeyRWAJHJZLWGKBTO-UHFFFAOYSA-N
MW424.42 g/mol
LogP6.12
Rot. Bonds6

About benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate

benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate (PubChem CID 164674994) has the molecular formula C24H19F3N2O2 and a molecular weight of 424.42 g/mol. Its IUPAC name is benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
PubChem CID164674994
Molecular FormulaC24H19F3N2O2
Molecular Weight424.42 g/mol
Exact Mass424.14
IUPAC Namebenzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
SMILESN#CC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H19F3N2O2/c25-24(26,27)29(23(30)31-17-18-7-3-1-4-8-18)16-22(15-28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,16-17H2
InChIKeyRWAJHJZLWGKBTO-UHFFFAOYSA-N
XLogP6.12
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-[4,4-Bis-(4-fluoro-phenyl)-butyl]-piperazine-1-carboxylic acid 2-(4-cyano-phenyl)-ethyl ester
CID 10885636
Benzyl 3-(4-cyanophenyl)azetidine-1-carboxylate
CID 165928362
benzyl N-[(R)-cyano-[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 135070444
benzyl (1S,5R,6S)-6-(4-(trifluoromethyl)phenyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 155882829
Benzyl 2-(4-cyanophenyl)-3-fluoro-2-phenylaziridine-1-carboxylate
CID 162410862
benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
CID 164674996
benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
CID 164674999
[2-[Phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate
CID 164675000
benzyl (5S)-5-fluoro-3,3-diphenylpiperidine-1-carboxylate
CID 178252015
Benzyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 11347764
Benzyl 4-phenylpiperidine-1-carboxylate
CID 21580327
Benzyl 3-phenylazetidine-1-carboxylate
CID 71721233

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The IUPAC name of benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate (CID 164674994) is benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate.
What is the SMILES notation for benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The canonical SMILES for benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate is N#CC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The InChIKey is RWAJHJZLWGKBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O2/c25-24(26,27)29(23(30)31-17-18-7-3-1-4-8-18)16-22(15-28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,16-17H2.
What are the key properties of benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate has a molecular weight of 424.42 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 164674994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).