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

C24H22F3NO3 — CID 164674996

IUPACbenzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
SMILESCOC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22F3NO3/c1-30-22(21-14-12-20(13-15-21)19-10-6-3-7-11-19)16-28(24(25,26)27)23(29)31-17-18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3
InChIKeyHZVVULGGDKVTAI-UHFFFAOYSA-N
MW429.44 g/mol
LogP6.20
Rot. Bonds7

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

benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate (PubChem CID 164674996) has the molecular formula C24H22F3NO3 and a molecular weight of 429.44 g/mol. Its IUPAC name is benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
PubChem CID164674996
Molecular FormulaC24H22F3NO3
Molecular Weight429.44 g/mol
Exact Mass429.16
IUPAC Namebenzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
SMILESCOC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H22F3NO3/c1-30-22(21-14-12-20(13-15-21)19-10-6-3-7-11-19)16-28(24(25,26)27)23(29)31-17-18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3
InChIKeyHZVVULGGDKVTAI-UHFFFAOYSA-N
XLogP6.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.44
LogP ≤ 56.20
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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropyl)-1,3-oxazolidin-2-one
CID 137660313
US11078186, Example 63
CID 149112154
US11078186, Example 64
CID 153313950
4-Morpholinecarboxylic acid, 2-(2-(4-methylphenyl)-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075556
1-Piperidinecarboxylic acid, 2-(2-(4-methylphenyl)-4-morpholinyl)ethyl ester, monohydrochloride
CID 3075558
Phenylmethyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3,4-dihydro-2-phenyl-1(2H)-pyridinecarboxylate
CID 58633913
Tert-butyl 3-(2,3-difluorophenyl)-3-methoxyazetidine-1-carboxylate
CID 66995363
benzyl N-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl}carbamate
CID 135066299
benzyl (2R)-2-(4-fluorophenyl)morpholine-4-carboxylate
CID 164672362
benzyl N-[2-cyano-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
CID 164674994
benzyl N-[2-hydroxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate
CID 164674999
[2-[Phenylmethoxycarbonyl(trifluoromethyl)amino]-1-(4-phenylphenyl)ethyl] formate
CID 164675000

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The IUPAC name of benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate (CID 164674996) is benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate.
What is the SMILES notation for benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The canonical SMILES for benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate is COC(CN(C(=O)OCc1ccccc1)C(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
The InChIKey is HZVVULGGDKVTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO3/c1-30-22(21-14-12-20(13-15-21)19-10-6-3-7-11-19)16-28(24(25,26)27)23(29)31-17-18-8-4-2-5-9-18/h2-15,22H,16-17H2,1H3.
What are the key properties of benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate?
benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate has a molecular weight of 429.44 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-methoxy-2-(4-phenylphenyl)ethyl]-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 164674996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).