N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide

C20H31F3N2O2 — CID 170036448

IUPACN-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide
SMILESC=C(CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C)C2(C)C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H31F3N2O2/c1-11(20(21,22)23)8-9-14(26)24-16(18(3,4)5)17(27)25-10-13-15(12(25)2)19(13,6)7/h12-13,15-16H,1,8-10H2,2-7H3,(H,24,26)/t12-,13+,15-,16-/m1/s1
InChIKeyIJLWCKLABCVDIB-OCVGTWLNSA-N
MW388.47 g/mol
LogP3.92
Rot. Bonds5

About N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide

N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide (PubChem CID 170036448) has the molecular formula C20H31F3N2O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide.

Molecular Properties

Compound NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide
PubChem CID170036448
Molecular FormulaC20H31F3N2O2
Molecular Weight388.47 g/mol
Exact Mass388.23
IUPAC NameN-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide
SMILESC=C(CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C)C2(C)C)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C20H31F3N2O2/c1-11(20(21,22)23)8-9-14(26)24-16(18(3,4)5)17(27)25-10-13-15(12(25)2)19(13,6)7/h12-13,15-16H,1,8-10H2,2-7H3,(H,24,26)/t12-,13+,15-,16-/m1/s1
InChIKeyIJLWCKLABCVDIB-OCVGTWLNSA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide with MolForge

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Related Compounds

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-N-[(2S)-1-[(3S)-2-oxopyrrolidin-3-yl]but-3-en-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166625067
6,6-Dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]-3-(trifluoromethyl)pentanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 165388062
(2S)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane
CID 166156988
(1R,2S,5S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166157313
N-[(2S)-1-[(1S,5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094324
N-[(2S)-1-[(1S,5R)-6-ethyl-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
CID 167094336
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-2,2,2-trifluoroacetamide
CID 167203414
(1R,2S)-N-[(2S)-1-amino-1-oxopropan-2-yl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167203582
N-[(1S)-1-cyclopropyl-2-[(5R)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]-2,2-difluoroacetamide
CID 167203607
3-[3,3-Dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 167229627
Nirmatrelvir Impurity 10
CID 167229688
N-[1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3,3-dimethyl-1-oxobutan-2-yl]-2,2-difluoroacetamide
CID 168941956

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide?
The IUPAC name of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide (CID 170036448) is N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide.
What is the SMILES notation for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide?
The canonical SMILES for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide is C=C(CCC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C)C2(C)C)C(C)(C)C)C(F)(F)F.
What is the InChIKey of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide?
The InChIKey is IJLWCKLABCVDIB-OCVGTWLNSA-N. The full InChI is InChI=1S/C20H31F3N2O2/c1-11(20(21,22)23)8-9-14(26)24-16(18(3,4)5)17(27)25-10-13-15(12(25)2)19(13,6)7/h12-13,15-16H,1,8-10H2,2-7H3,(H,24,26)/t12-,13+,15-,16-/m1/s1.
What are the key properties of N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide?
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide has a molecular weight of 388.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3,3-dimethyl-1-oxo-1-[(1R,2R,5S)-2,6,6-trimethyl-3-azabicyclo[3.1.0]hexan-3-yl]butan-2-yl]-4-(trifluoromethyl)pent-4-enamide is sourced from PubChem (CID 170036448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).