ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

C30H37F3N2O3 — CID 67187465

IUPACethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)OCC)cn1
InChIInChI=1S/C30H37F3N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-27-20-17-25(21-34-27)23-35(28(36)29(37)38-4-2)22-24-15-18-26(19-16-24)30(31,32)33/h15-21H,3-12,22-23H2,1-2H3
InChIKeyNTAKYLIECOQHKU-UHFFFAOYSA-N
MW530.63 g/mol
LogP7.07
Rot. Bonds13

About ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate

ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (PubChem CID 67187465) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
PubChem CID67187465
Molecular FormulaC30H37F3N2O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Nameethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
SMILESCCCCCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)OCC)cn1
InChIInChI=1S/C30H37F3N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-27-20-17-25(21-34-27)23-35(28(36)29(37)38-4-2)22-24-15-18-26(19-16-24)30(31,32)33/h15-21H,3-12,22-23H2,1-2H3
InChIKeyNTAKYLIECOQHKU-UHFFFAOYSA-N
XLogP7.07
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-dec-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67187479
ethyl 2-[(2-bromophenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67189049
4-[4-[[(2-ethoxy-2-oxoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]benzoate
CID 150037764
2-[[4-(11-methoxy-11-oxoundec-1-ynyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 10289498
2-[(4-oct-1-ynylphenyl)methyl-[1-[4-(trifluoromethyl)phenyl]propyl]amino]-2-oxoacetic acid
CID 67187816
[1-[(4-oct-1-ynylphenyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]peroxy-1-oxobutan-2-yl] acetate
CID 91394225
ethyl 2-[(4-bromonaphthalen-1-yl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate
CID 67185469
2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 159476304
ethyl 2-[(2-methylphenyl)methyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoacetate
CID 177129070
ethyl 2-oxo-2-[[3-(trifluoromethyl)phenyl]methyl-[[3-(3-undecyl-1,2,4-oxadiazol-5-yl)phenyl]methyl]amino]acetate
CID 67186670
2-[[4-[2-(4-hexylphenyl)ethynyl]phenyl]methyl-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]-2-oxoacetic acid
CID 67187651
2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate (CID 67187465) is ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is CCCCCCCCCCC#Cc1ccc(CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C(=O)OCC)cn1.
What is the InChIKey of ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
The InChIKey is NTAKYLIECOQHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-3-5-6-7-8-9-10-11-12-13-14-27-20-17-25(21-34-27)23-35(28(36)29(37)38-4-2)22-24-15-18-26(19-16-24)30(31,32)33/h15-21H,3-12,22-23H2,1-2H3.
What are the key properties of ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate?
ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate has a molecular weight of 530.63 g/mol, XLogP of 7.07, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-dodec-1-ynyl-3-pyridinyl)methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetate is sourced from PubChem (CID 67187465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).