ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate

C27H20F3NO3 — CID 18717959

IUPACethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C27H20F3NO3/c1-2-34-26(33)20-8-7-19-16-22(14-11-18(19)15-20)31-25(32)24-6-4-3-5-23(24)17-9-12-21(13-10-17)27(28,29)30/h3-16H,2H2,1H3,(H,31,32)
InChIKeyLVSHYINBMBBHMV-UHFFFAOYSA-N
MW463.46 g/mol
LogP6.95
Rot. Bonds5

About ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate

ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate (PubChem CID 18717959) has the molecular formula C27H20F3NO3 and a molecular weight of 463.46 g/mol. Its IUPAC name is ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate
PubChem CID18717959
Molecular FormulaC27H20F3NO3
Molecular Weight463.46 g/mol
Exact Mass463.14
IUPAC Nameethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
InChIInChI=1S/C27H20F3NO3/c1-2-34-26(33)20-8-7-19-16-22(14-11-18(19)15-20)31-25(32)24-6-4-3-5-23(24)17-9-12-21(13-10-17)27(28,29)30/h3-16H,2H2,1H3,(H,31,32)
InChIKeyLVSHYINBMBBHMV-UHFFFAOYSA-N
XLogP6.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate (CID 18717959) is ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate is CCOC(=O)c1ccc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.
What is the InChIKey of ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate?
The InChIKey is LVSHYINBMBBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO3/c1-2-34-26(33)20-8-7-19-16-22(14-11-18(19)15-20)31-25(32)24-6-4-3-5-23(24)17-9-12-21(13-10-17)27(28,29)30/h3-16H,2H2,1H3,(H,31,32).
What are the key properties of ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate?
ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate has a molecular weight of 463.46 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]naphthalene-2-carboxylate is sourced from PubChem (CID 18717959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).