ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate

C24H17F6NO4 — CID 14335117

IUPACethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(Nc1c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H17F6NO4/c1-2-35-22(34)18(13-8-4-3-5-9-13)31-19-15-11-7-6-10-14(15)16(20(32)23(25,26)27)12-17(19)21(33)24(28,29)30/h3-12,18,31H,2H2,1H3
InChIKeySMKVLKORLHJVQR-UHFFFAOYSA-N
MW497.39 g/mol
LogP6.05
Rot. Bonds7

About ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate

ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate (PubChem CID 14335117) has the molecular formula C24H17F6NO4 and a molecular weight of 497.39 g/mol. Its IUPAC name is ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate
PubChem CID14335117
Molecular FormulaC24H17F6NO4
Molecular Weight497.39 g/mol
Exact Mass497.11
IUPAC Nameethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate
SMILESCCOC(=O)C(Nc1c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c2ccccc12)c1ccccc1
InChIInChI=1S/C24H17F6NO4/c1-2-35-22(34)18(13-8-4-3-5-9-13)31-19-15-11-7-6-10-14(15)16(20(32)23(25,26)27)12-17(19)21(33)24(28,29)30/h3-12,18,31H,2H2,1H3
InChIKeySMKVLKORLHJVQR-UHFFFAOYSA-N
XLogP6.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate?
The IUPAC name of ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate (CID 14335117) is ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate?
The canonical SMILES for ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate is CCOC(=O)C(Nc1c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c2ccccc12)c1ccccc1.
What is the InChIKey of ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate?
The InChIKey is SMKVLKORLHJVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6NO4/c1-2-35-22(34)18(13-8-4-3-5-9-13)31-19-15-11-7-6-10-14(15)16(20(32)23(25,26)27)12-17(19)21(33)24(28,29)30/h3-12,18,31H,2H2,1H3.
What are the key properties of ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate?
ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate has a molecular weight of 497.39 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,4-bis(2,2,2-trifluoroacetyl)naphthalen-1-yl]amino]-2-phenylacetate is sourced from PubChem (CID 14335117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).