ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

C22H19F3N2O4 — CID 118510711

IUPACethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3cccc(C(F)(F)F)n3)[C@@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C22H19F3N2O4/c1-2-30-21(29)12-6-8-13(9-7-12)26-20(28)19-16-11-10-15(31-16)18(19)14-4-3-5-17(27-14)22(23,24)25/h3-9,15-16H,2,10-11H2,1H3,(H,26,28)/t15-,16-/m0/s1
InChIKeyAYARHKBBWONXMU-HOTGVXAUSA-N
MW432.40 g/mol
LogP4.23
Rot. Bonds5

About ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate

ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (PubChem CID 118510711) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
PubChem CID118510711
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Nameethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(c3cccc(C(F)(F)F)n3)[C@@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C22H19F3N2O4/c1-2-30-21(29)12-6-8-13(9-7-12)26-20(28)19-16-11-10-15(31-16)18(19)14-4-3-5-17(27-14)22(23,24)25/h3-9,15-16H,2,10-11H2,1H3,(H,26,28)/t15-,16-/m0/s1
InChIKeyAYARHKBBWONXMU-HOTGVXAUSA-N
XLogP4.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate (CID 118510711) is ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(c3cccc(C(F)(F)F)n3)[C@@H]3CC[C@@H]2O3)cc1.
What is the InChIKey of ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
The InChIKey is AYARHKBBWONXMU-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-2-30-21(29)12-6-8-13(9-7-12)26-20(28)19-16-11-10-15(31-16)18(19)14-4-3-5-17(27-14)22(23,24)25/h3-9,15-16H,2,10-11H2,1H3,(H,26,28)/t15-,16-/m0/s1.
What are the key properties of ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate?
ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate has a molecular weight of 432.40 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,4S)-3-[6-(trifluoromethyl)-2-pyridinyl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118510711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).