2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide

C16H15ClF3N3O2 — CID 167844904

IUPAC2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)COc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C16H15ClF3N3O2/c17-12-3-2-10(6-11(12)16(18,19)20)25-7-15(24)22-13-5-9-1-4-14(13)23(9)8-21/h2-3,6,9,13-14H,1,4-5,7H2,(H,22,24)/t9-,13+,14+/m0/s1
InChIKeyJYVWPXCJAHNRTC-CUOATXAZSA-N
MW373.76 g/mol
LogP2.94
Rot. Bonds4

About 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide

2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide (PubChem CID 167844904) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
PubChem CID167844904
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)COc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C16H15ClF3N3O2/c17-12-3-2-10(6-11(12)16(18,19)20)25-7-15(24)22-13-5-9-1-4-14(13)23(9)8-21/h2-3,6,9,13-14H,1,4-5,7H2,(H,22,24)/t9-,13+,14+/m0/s1
InChIKeyJYVWPXCJAHNRTC-CUOATXAZSA-N
XLogP2.94
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide
CID 146382375
1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one
CID 167543309
2-(4-chloro-3-fluorophenoxy)-N-[4-[4-[3-(trifluoromethoxy)cyclobutyl]imidazol-1-yl]cyclohexyl]acetamide
CID 167408969
2-[[4-chloro-3-(trifluoromethyl)phenoxy]methyl]prop-2-enoic acid
CID 166364773
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)acetamide
CID 24534208
2-[4-cyano-2-(trifluoromethyl)phenoxy]-N-cyclopropylacetamide
CID 115467773
tert-butyl (1S,2S,4R)-2-[(2-phenoxyacetyl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 97290215
2-chloro-5-[2-(cyclohexylamino)-2-oxoethoxy]benzoic acid
CID 106500687
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 1185679
2-(3,4-dichlorophenoxy)-N-piperidin-4-ylacetamide;hydrochloride
CID 119386912
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide (CID 167844904) is 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)COc1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
The InChIKey is JYVWPXCJAHNRTC-CUOATXAZSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c17-12-3-2-10(6-11(12)16(18,19)20)25-7-15(24)22-13-5-9-1-4-14(13)23(9)8-21/h2-3,6,9,13-14H,1,4-5,7H2,(H,22,24)/t9-,13+,14+/m0/s1.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide?
2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide has a molecular weight of 373.76 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]acetamide is sourced from PubChem (CID 167844904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).