3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

C17H17F3N2O3 — CID 166416067

IUPAC3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N[C@@H]2[C@@H](C(F)(F)F)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C17H17F3N2O3/c1-2-13(23)21-10-5-3-4-9(8-10)16(24)22-15-12-7-6-11(25-12)14(15)17(18,19)20/h2-5,8,11-12,14-15H,1,6-7H2,(H,21,23)(H,22,24)/t11-,12+,14-,15-/m0/s1
InChIKeyCMFWDUHNICVOBE-NEBZKDRISA-N
MW354.33 g/mol
LogP2.65
Rot. Bonds4

About 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide

3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (PubChem CID 166416067) has the molecular formula C17H17F3N2O3 and a molecular weight of 354.33 g/mol. Its IUPAC name is 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.

Molecular Properties

Compound Name3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
PubChem CID166416067
Molecular FormulaC17H17F3N2O3
Molecular Weight354.33 g/mol
Exact Mass354.12
IUPAC Name3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide
SMILESC=CC(=O)Nc1cccc(C(=O)N[C@@H]2[C@@H](C(F)(F)F)[C@@H]3CC[C@H]2O3)c1
InChIInChI=1S/C17H17F3N2O3/c1-2-13(23)21-10-5-3-4-9(8-10)16(24)22-15-12-7-6-11(25-12)14(15)17(18,19)20/h2-5,8,11-12,14-15H,1,6-7H2,(H,21,23)(H,22,24)/t11-,12+,14-,15-/m0/s1
InChIKeyCMFWDUHNICVOBE-NEBZKDRISA-N
XLogP2.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-3-(prop-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 167874796
N-(5,5-dioxo-5λ6-thiaspiro[3.5]nonan-8-yl)-3-(prop-2-enoylamino)benzamide
CID 166407925
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
N-[(4R)-6-propan-2-yl-3,4-dihydro-2H-chromen-4-yl]-3-(prop-2-enoylamino)benzamide
CID 167921571
N-[[(1R,6R)-7,7-difluoro-2-oxabicyclo[4.1.0]heptan-1-yl]methyl]-3-(prop-2-enoylamino)benzamide
CID 166407372
N-(8-methoxy-3,4-dihydro-2H-chromen-3-yl)-3-(prop-2-enoylamino)benzamide
CID 166412042
N-[(4R)-6-fluorospiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]-3-(prop-2-enoylamino)benzamide
CID 166412311
3,3,3-trifluoro-N-[(3S)-1-[3-(prop-2-enoylamino)benzoyl]piperidin-3-yl]propanamide
CID 166410618
N-[(2,2-difluoro-1-phenylcyclopropyl)methyl]-3-(prop-2-enoylamino)benzamide
CID 166412242
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
N-(4-acetamido-3-methylphenyl)-3-(prop-2-enoylamino)benzamide
CID 176973912
(E)-4-[3-(cyclohexylcarbamoyl)anilino]-4-oxobut-2-enoic acid
CID 17170491

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The IUPAC name of 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide (CID 166416067) is 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide.
What is the SMILES notation for 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The canonical SMILES for 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is C=CC(=O)Nc1cccc(C(=O)N[C@@H]2[C@@H](C(F)(F)F)[C@@H]3CC[C@H]2O3)c1.
What is the InChIKey of 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
The InChIKey is CMFWDUHNICVOBE-NEBZKDRISA-N. The full InChI is InChI=1S/C17H17F3N2O3/c1-2-13(23)21-10-5-3-4-9(8-10)16(24)22-15-12-7-6-11(25-12)14(15)17(18,19)20/h2-5,8,11-12,14-15H,1,6-7H2,(H,21,23)(H,22,24)/t11-,12+,14-,15-/m0/s1.
What are the key properties of 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide?
3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide has a molecular weight of 354.33 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoylamino)-N-[(1R,2R,3R,4S)-3-(trifluoromethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]benzamide is sourced from PubChem (CID 166416067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).