N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide

C21H22F3NO4 — CID 98751984

IUPACN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
SMILESC[C@@H](NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H22F3NO4/c1-11(16-7-12-2-3-13(16)6-12)25-19(26)10-28-14-4-5-15-17(21(22,23)24)9-20(27)29-18(15)8-14/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3,(H,25,26)/t11-,12+,13+,16-/m1/s1
InChIKeySVRGOKOGMIAILY-LMOYCYGVSA-N
MW409.40 g/mol
LogP4.13
Rot. Bonds5

About N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide (PubChem CID 98751984) has the molecular formula C21H22F3NO4 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide.

Molecular Properties

Compound NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
PubChem CID98751984
Molecular FormulaC21H22F3NO4
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC NameN-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
SMILESC[C@@H](NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C21H22F3NO4/c1-11(16-7-12-2-3-13(16)6-12)25-19(26)10-28-14-4-5-15-17(21(22,23)24)9-20(27)29-18(15)8-14/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3,(H,25,26)/t11-,12+,13+,16-/m1/s1
InChIKeySVRGOKOGMIAILY-LMOYCYGVSA-N
XLogP4.13
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxy-N-propan-2-ylacetamide
CID 29405533
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(4-fluorophenoxy)acetamide
CID 3878614
N-[1-(3-chlorophenyl)ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 24606264
N-(2-methylbutan-2-yl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 36555062
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2,3,5,6-tetrafluorophenoxy)acetamide
CID 98370549
N,N-bis(2-methylpropyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 55321270
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(3-chlorophenoxy)acetamide
CID 98408218
N-(2,6-diethylphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405432
N-[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 98305688
N-benzyl-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 18165439
N-(2,6-dimethylphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405387
N-(3-methoxyphenyl)-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 29405385

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide?
The IUPAC name of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide (CID 98751984) is N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide.
What is the SMILES notation for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide?
The canonical SMILES for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide is C[C@@H](NC(=O)COc1ccc2c(C(F)(F)F)cc(=O)oc2c1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide?
The InChIKey is SVRGOKOGMIAILY-LMOYCYGVSA-N. The full InChI is InChI=1S/C21H22F3NO4/c1-11(16-7-12-2-3-13(16)6-12)25-19(26)10-28-14-4-5-15-17(21(22,23)24)9-20(27)29-18(15)8-14/h4-5,8-9,11-13,16H,2-3,6-7,10H2,1H3,(H,25,26)/t11-,12+,13+,16-/m1/s1.
What are the key properties of N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide?
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide has a molecular weight of 409.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[2-oxo-4-(trifluoromethyl)chromen-7-yl]oxyacetamide is sourced from PubChem (CID 98751984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).