N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide

C33H30F6NO3P — CID 141224231

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide
SMILESCC(C)(C)c1ccc(OP(=O)(Cc2ccccc2)Cc2ccccc2)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H30F6NO3P/c1-31(2,3)24-14-15-29(43-44(42,20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23)28(19-24)30(41)40-27-17-25(32(34,35)36)16-26(18-27)33(37,38)39/h4-19H,20-21H2,1-3H3,(H,40,41)
InChIKeyUDMHKHQJNMBFHL-UHFFFAOYSA-N
MW633.57 g/mol
LogP10.33
Rot. Bonds8

About N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide

N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide (PubChem CID 141224231) has the molecular formula C33H30F6NO3P and a molecular weight of 633.57 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide
PubChem CID141224231
Molecular FormulaC33H30F6NO3P
Molecular Weight633.57 g/mol
Exact Mass633.19
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide
SMILESCC(C)(C)c1ccc(OP(=O)(Cc2ccccc2)Cc2ccccc2)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C33H30F6NO3P/c1-31(2,3)24-14-15-29(43-44(42,20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23)28(19-24)30(41)40-27-17-25(32(34,35)36)16-26(18-27)33(37,38)39/h4-19H,20-21H2,1-3H3,(H,40,41)
InChIKeyUDMHKHQJNMBFHL-UHFFFAOYSA-N
XLogP10.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.57
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-(2-oxo-3-phenylpropoxy)benzamide
CID 10369262
2H-azirin-3-yl-[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]phenoxy]phosphinic acid
CID 162575687
N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-3-ethyl-2-hydroxybenzamide
CID 87679808
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
N-[3,5-bis(trifluoromethyl)phenyl]-N'-(2-phenylpropan-2-yl)oxamide
CID 100722444
(2S)-N,N-dibenzyl-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-3,3-dimethylbutanamide
CID 135024080
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] bis(2-trimethylsilylethyl) phosphate;N-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-2-hydroxybenzamide
CID 159931840
[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-chlorophenyl] 2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoate
CID 87535284
4-methoxy-3-[[4-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 141401916
5-(ethylamino)-2-methoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146622236

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide (CID 141224231) is N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide is CC(C)(C)c1ccc(OP(=O)(Cc2ccccc2)Cc2ccccc2)c(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide?
The InChIKey is UDMHKHQJNMBFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6NO3P/c1-31(2,3)24-14-15-29(43-44(42,20-22-10-6-4-7-11-22)21-23-12-8-5-9-13-23)28(19-24)30(41)40-27-17-25(32(34,35)36)16-26(18-27)33(37,38)39/h4-19H,20-21H2,1-3H3,(H,40,41).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide?
N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide has a molecular weight of 633.57 g/mol, XLogP of 10.33, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-dibenzylphosphoryloxybenzamide is sourced from PubChem (CID 141224231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).