ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate

C32H45F3N2O4 — CID 141074425

IUPACethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(CN(CC(=O)OCC)Cc2ccc(C(F)(F)F)cc2O)cc1
InChIInChI=1S/C32H45F3N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-30(39)36-28-19-15-25(16-20-28)22-37(24-31(40)41-4-2)23-26-17-18-27(21-29(26)38)32(33,34)35/h15-21,38H,3-14,22-24H2,1-2H3,(H,36,39)
InChIKeyVXGGIFPTRIKURE-UHFFFAOYSA-N
MW578.72 g/mol
LogP8.23
Rot. Bonds19

About ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate

ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate (PubChem CID 141074425) has the molecular formula C32H45F3N2O4 and a molecular weight of 578.72 g/mol. Its IUPAC name is ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate
PubChem CID141074425
Molecular FormulaC32H45F3N2O4
Molecular Weight578.72 g/mol
Exact Mass578.33
IUPAC Nameethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate
SMILESCCCCCCCCCCCCC(=O)Nc1ccc(CN(CC(=O)OCC)Cc2ccc(C(F)(F)F)cc2O)cc1
InChIInChI=1S/C32H45F3N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-30(39)36-28-19-15-25(16-20-28)22-37(24-31(40)41-4-2)23-26-17-18-27(21-29(26)38)32(33,34)35/h15-21,38H,3-14,22-24H2,1-2H3,(H,36,39)
InChIKeyVXGGIFPTRIKURE-UHFFFAOYSA-N
XLogP8.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate with MolForge

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Related Compounds

2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904
ethyl 2-[[3-(4-acetylanilino)-3-oxopropyl]-[(4-fluorophenyl)methyl]amino]acetate
CID 56526071
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
methyl 9-oxo-9-[4-(trifluoromethyl)anilino]nonanoate
CID 2741082
4-(decanoylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46500977
ethyl 2-[[4-(trifluoromethyl)phenyl]methyl-(trimethylsilylmethyl)amino]acetate
CID 132541057
2-oxo-2-[[4-[[(E)-tetradec-9-enoyl]amino]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10196571
N-(4-tert-butylphenyl)dodecanamide
CID 118504435
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N'-[4-(trifluoromethyl)phenyl]nonanediamide
CID 91365401

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate (CID 141074425) is ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate is CCCCCCCCCCCCC(=O)Nc1ccc(CN(CC(=O)OCC)Cc2ccc(C(F)(F)F)cc2O)cc1.
What is the InChIKey of ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate?
The InChIKey is VXGGIFPTRIKURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N2O4/c1-3-5-6-7-8-9-10-11-12-13-14-30(39)36-28-19-15-25(16-20-28)22-37(24-31(40)41-4-2)23-26-17-18-27(21-29(26)38)32(33,34)35/h15-21,38H,3-14,22-24H2,1-2H3,(H,36,39).
What are the key properties of ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate?
ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate has a molecular weight of 578.72 g/mol, XLogP of 8.23, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-hydroxy-4-(trifluoromethyl)phenyl]methyl-[[4-(tridecanoylamino)phenyl]methyl]amino]acetate is sourced from PubChem (CID 141074425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).