benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate

C44H44F6NO6P — CID 87064549

IUPACbenzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)(COP(=O)(Cc1ccccc1)Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H44F6NO6P/c1-42(51-41(52)55-29-35-13-5-2-6-14-35,32-56-58(53,30-36-15-7-3-8-16-36)31-37-17-9-4-10-18-37)25-24-34-22-23-40(39(28-34)43(45,46)47)54-26-12-20-33-19-11-21-38(27-33)57-44(48,49)50/h2-11,13-19,21-23,27-28H,12,20,24-26,29-32H2,1H3,(H,51,52)
InChIKeyWAYCMPTUNJAVAN-UHFFFAOYSA-N
MW827.80 g/mol
LogP11.93
Rot. Bonds19

About benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate

benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate (PubChem CID 87064549) has the molecular formula C44H44F6NO6P and a molecular weight of 827.80 g/mol. Its IUPAC name is benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
PubChem CID87064549
Molecular FormulaC44H44F6NO6P
Molecular Weight827.80 g/mol
Exact Mass827.28
IUPAC Namebenzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
SMILESCC(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)(COP(=O)(Cc1ccccc1)Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C44H44F6NO6P/c1-42(51-41(52)55-29-35-13-5-2-6-14-35,32-56-58(53,30-36-15-7-3-8-16-36)31-37-17-9-4-10-18-37)25-24-34-22-23-40(39(28-34)43(45,46)47)54-26-12-20-33-19-11-21-38(27-33)57-44(48,49)50/h2-11,13-19,21-23,27-28H,12,20,24-26,29-32H2,1H3,(H,51,52)
InChIKeyWAYCMPTUNJAVAN-UHFFFAOYSA-N
XLogP11.93
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.80
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-(methoxymethoxy)-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 59407960
tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 86643455
2-amino-2-[2-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]ethyl]pentan-1-ol
CID 162545114
benzyl N-[1-bis(phenylmethoxy)phosphoryloxy-4-[4-(4-cyclohexylbutoxy)-3-(trifluoromethyl)phenyl]-2-formylbutan-2-yl]carbamate
CID 162556761
1-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 159480630
tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
CID 59407830
[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 152764439
2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 66593892
tert-butyl N-[3-(methoxymethoxymethyl)-1-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]pentan-3-yl]carbamate
CID 66593920
benzyl N-(1-amino-5,5,5-trifluoro-2-methylpentan-2-yl)carbamate
CID 86724733
2-amino-2-[2-[4-[3-(3-fluorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594042
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761511

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate (CID 87064549) is benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate is CC(CCc1ccc(OCCCc2cccc(OC(F)(F)F)c2)c(C(F)(F)F)c1)(COP(=O)(Cc1ccccc1)Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
The InChIKey is WAYCMPTUNJAVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F6NO6P/c1-42(51-41(52)55-29-35-13-5-2-6-14-35,32-56-58(53,30-36-15-7-3-8-16-36)31-37-17-9-4-10-18-37)25-24-34-22-23-40(39(28-34)43(45,46)47)54-26-12-20-33-19-11-21-38(27-33)57-44(48,49)50/h2-11,13-19,21-23,27-28H,12,20,24-26,29-32H2,1H3,(H,51,52).
What are the key properties of benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate?
benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate has a molecular weight of 827.80 g/mol, XLogP of 11.93, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-dibenzylphosphoryloxy-2-methyl-4-[4-[3-[3-(trifluoromethoxy)phenyl]propoxy]-3-(trifluoromethyl)phenyl]butan-2-yl]carbamate is sourced from PubChem (CID 87064549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).