benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate

C34H30F6N2O4 — CID 134420146

IUPACbenzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate
SMILESCN(C)c1cc(C(=O)OCc2ccccc2)c(-c2c(C(=O)OCc3ccccc3)cc(N(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C34H30F6N2O4/c1-41(2)23-15-25(31(43)45-19-21-11-7-5-8-12-21)29(27(17-23)33(35,36)37)30-26(32(44)46-20-22-13-9-6-10-14-22)16-24(42(3)4)18-28(30)34(38,39)40/h5-18H,19-20H2,1-4H3
InChIKeyOLNNRFKBYDHUAJ-UHFFFAOYSA-N
MW644.61 g/mol
LogP8.24
Rot. Bonds9

About benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate

benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate (PubChem CID 134420146) has the molecular formula C34H30F6N2O4 and a molecular weight of 644.61 g/mol. Its IUPAC name is benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebenzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate
PubChem CID134420146
Molecular FormulaC34H30F6N2O4
Molecular Weight644.61 g/mol
Exact Mass644.21
IUPAC Namebenzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate
SMILESCN(C)c1cc(C(=O)OCc2ccccc2)c(-c2c(C(=O)OCc3ccccc3)cc(N(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C34H30F6N2O4/c1-41(2)23-15-25(31(43)45-19-21-11-7-5-8-12-21)29(27(17-23)33(35,36)37)30-26(32(44)46-20-22-13-9-6-10-14-22)16-24(42(3)4)18-28(30)34(38,39)40/h5-18H,19-20H2,1-4H3
InChIKeyOLNNRFKBYDHUAJ-UHFFFAOYSA-N
XLogP8.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.61
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
benzyl 2-(dimethylamino)benzoate
CID 58143131
[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 75496743
CID 59943442
CID 59943442
benzyl 5-(methanesulfonamido)-2-(trifluoromethyl)benzoate
CID 86720502
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016
[3-(trifluoromethyl)phenyl]methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510899
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
benzyl 2-hydroxybenzoate;benzyl 3-hydroxy-2-(trifluoromethyl)benzoate
CID 158703546
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
5-(dimethylamino)-2-phenylmethoxybenzamide
CID 141273591
2-phenylmethoxycarbonylterephthalic acid
CID 69248635

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate?
The IUPAC name of benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate (CID 134420146) is benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate.
What is the SMILES notation for benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate?
The canonical SMILES for benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate is CN(C)c1cc(C(=O)OCc2ccccc2)c(-c2c(C(=O)OCc3ccccc3)cc(N(C)C)cc2C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate?
The InChIKey is OLNNRFKBYDHUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F6N2O4/c1-41(2)23-15-25(31(43)45-19-21-11-7-5-8-12-21)29(27(17-23)33(35,36)37)30-26(32(44)46-20-22-13-9-6-10-14-22)16-24(42(3)4)18-28(30)34(38,39)40/h5-18H,19-20H2,1-4H3.
What are the key properties of benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate?
benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate has a molecular weight of 644.61 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(dimethylamino)-2-[4-(dimethylamino)-2-phenylmethoxycarbonyl-6-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 134420146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).