ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

C21H22F3N3O4 — CID 118510756

IUPACethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2[C@H](c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C21H22F3N3O4/c1-3-30-20(29)11-4-6-12(7-5-11)25-19(28)18-15-9-8-14(31-15)17(18)13-10-16(21(22,23)24)26-27(13)2/h4-7,10,14-15,17-18H,3,8-9H2,1-2H3,(H,25,28)/t14-,15-,17+,18+/m0/s1
InChIKeySNTJUVIKLMMITK-CWLKWCNXSA-N
MW437.42 g/mol
LogP3.52
Rot. Bonds5

About ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (PubChem CID 118510756) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
PubChem CID118510756
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Nameethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2[C@H](c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@@H]2O3)cc1
InChIInChI=1S/C21H22F3N3O4/c1-3-30-20(29)11-4-6-12(7-5-11)25-19(28)18-15-9-8-14(31-15)17(18)13-10-16(21(22,23)24)26-27(13)2/h4-7,10,14-15,17-18H,3,8-9H2,1-2H3,(H,25,28)/t14-,15-,17+,18+/m0/s1
InChIKeySNTJUVIKLMMITK-CWLKWCNXSA-N
XLogP3.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

Ethyl 2-acetylamino-5-[3-(4-fluorophenyl)-1-methyl-1h-pyrazol-5-yl]benzoate
CID 139267356
propyl 4-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoate
CID 17026787
isopropyl 4-({[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}amino)benzoate
CID 19579902
Ethyl 4-[5-(3-fluorophenyl)-3-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]pyrazol-1-yl]benzoate
CID 67997387
ethyl 4-[[(1R,4S)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carbonyl]amino]benzoate
CID 118510628
(1R,2R,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510642
ethyl 4-[[(1R,2R,3R,4S)-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 118510704
(1R,2R,3R,4S)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510754
(1R,2R,3R,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510757
(1S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118510760
(1R,2S,3S,4S)-N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
CID 118510780
N-[3-fluoro-4-(2-fluorophenyl)phenyl]-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 118515738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (CID 118510756) is ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2[C@H](c3cc(C(F)(F)F)nn3C)[C@@H]3CC[C@@H]2O3)cc1.
What is the InChIKey of ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The InChIKey is SNTJUVIKLMMITK-CWLKWCNXSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-3-30-20(29)11-4-6-12(7-5-11)25-19(28)18-15-9-8-14(31-15)17(18)13-10-16(21(22,23)24)26-27(13)2/h4-7,10,14-15,17-18H,3,8-9H2,1-2H3,(H,25,28)/t14-,15-,17+,18+/m0/s1.
What are the key properties of ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate has a molecular weight of 437.42 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1S,2S,3R,4S)-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 118510756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).