N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide

C25H27F3N2O3 — CID 98399016

IUPACN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C25H27F3N2O3/c1-15(21-12-16-9-10-17(21)11-16)29-24(32)20-7-2-3-8-22(20)33-14-23(31)30-19-6-4-5-18(13-19)25(26,27)28/h2-8,13,15-17,21H,9-12,14H2,1H3,(H,29,32)(H,30,31)/t15-,16-,17-,21-/m1/s1
InChIKeyCFOGGFIMLSKXAB-BZLDKRAPSA-N
MW460.50 g/mol
LogP5.28
Rot. Bonds7

About N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide

N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide (PubChem CID 98399016) has the molecular formula C25H27F3N2O3 and a molecular weight of 460.50 g/mol. Its IUPAC name is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
PubChem CID98399016
Molecular FormulaC25H27F3N2O3
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC NameN-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C25H27F3N2O3/c1-15(21-12-16-9-10-17(21)11-16)29-24(32)20-7-2-3-8-22(20)33-14-23(31)30-19-6-4-5-18(13-19)25(26,27)28/h2-8,13,15-17,21H,9-12,14H2,1H3,(H,29,32)(H,30,31)/t15-,16-,17-,21-/m1/s1
InChIKeyCFOGGFIMLSKXAB-BZLDKRAPSA-N
XLogP5.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide with MolForge

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Related Compounds

2-(2-acetylphenoxy)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 112781566
2-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethoxy]benzamide
CID 98688995
N-[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethoxy]-3-(trifluoromethyl)benzamide
CID 98724622
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-chlorophenoxy)acetamide
CID 129376161
N-(3-chloro-2-methylphenyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1313623
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]naphthalene-1-carboxamide
CID 2933783
2-[2-(dimethylamino)-2-oxoethoxy]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 27666765
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 91955190
[(3S)-2-oxooxolan-3-yl] 2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoate
CID 2513576
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4260548
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2-cyanophenoxy)acetamide
CID 24698326
2-[2-propan-2-yl-5-(trifluoromethyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 21204509

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide?
The IUPAC name of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide (CID 98399016) is N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide.
What is the SMILES notation for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide?
The canonical SMILES for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide is C[C@@H](NC(=O)c1ccccc1OCC(=O)Nc1cccc(C(F)(F)F)c1)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide?
The InChIKey is CFOGGFIMLSKXAB-BZLDKRAPSA-N. The full InChI is InChI=1S/C25H27F3N2O3/c1-15(21-12-16-9-10-17(21)11-16)29-24(32)20-7-2-3-8-22(20)33-14-23(31)30-19-6-4-5-18(13-19)25(26,27)28/h2-8,13,15-17,21H,9-12,14H2,1H3,(H,29,32)(H,30,31)/t15-,16-,17-,21-/m1/s1.
What are the key properties of N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide?
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide has a molecular weight of 460.50 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide is sourced from PubChem (CID 98399016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).