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]-6,6,6-trifluoro-3-methylidenehexanamide

C21H33F3N2O2 — CID 170036330

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]-6,6,6-trifluoro-3-methylidenehexanamide
SMILESC=C(CCC(F)(F)F)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C)C2(C)C)C(C)(C)C
InChIInChI=1S/C21H33F3N2O2/c1-12(8-9-21(22,23)24)10-15(27)25-17(19(3,4)5)18(28)26-11-14-16(13(26)2)20(14,6)7/h13-14,16-17H,1,8-11H2,2-7H3,(H,25,27)/t13-,14+,16-,17-/m1/s1
InChIKeySUSXYDHDIBUBHP-YALNPMBYSA-N
MW402.50 g/mol
LogP4.31
Rot. Bonds6

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]-6,6,6-trifluoro-3-methylidenehexanamide

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]-6,6,6-trifluoro-3-methylidenehexanamide (PubChem CID 170036330) has the molecular formula C21H33F3N2O2 and a molecular weight of 402.50 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]-6,6,6-trifluoro-3-methylidenehexanamide.

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]-6,6,6-trifluoro-3-methylidenehexanamide
PubChem CID170036330
Molecular FormulaC21H33F3N2O2
Molecular Weight402.50 g/mol
Exact Mass402.25
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]-6,6,6-trifluoro-3-methylidenehexanamide
SMILESC=C(CCC(F)(F)F)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C)C2(C)C)C(C)(C)C
InChIInChI=1S/C21H33F3N2O2/c1-12(8-9-21(22,23)24)10-15(27)25-17(19(3,4)5)18(28)26-11-14-16(13(26)2)20(14,6)7/h13-14,16-17H,1,8-11H2,2-7H3,(H,25,27)/t13-,14+,16-,17-/m1/s1
InChIKeySUSXYDHDIBUBHP-YALNPMBYSA-N
XLogP4.31
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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]-6,6,6-trifluoro-3-methylidenehexanamide?
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]-6,6,6-trifluoro-3-methylidenehexanamide (CID 170036330) 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]-6,6,6-trifluoro-3-methylidenehexanamide.
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]-6,6,6-trifluoro-3-methylidenehexanamide?
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]-6,6,6-trifluoro-3-methylidenehexanamide is C=C(CCC(F)(F)F)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C)C2(C)C)C(C)(C)C.
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]-6,6,6-trifluoro-3-methylidenehexanamide?
The InChIKey is SUSXYDHDIBUBHP-YALNPMBYSA-N. The full InChI is InChI=1S/C21H33F3N2O2/c1-12(8-9-21(22,23)24)10-15(27)25-17(19(3,4)5)18(28)26-11-14-16(13(26)2)20(14,6)7/h13-14,16-17H,1,8-11H2,2-7H3,(H,25,27)/t13-,14+,16-,17-/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]-6,6,6-trifluoro-3-methylidenehexanamide?
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]-6,6,6-trifluoro-3-methylidenehexanamide has a molecular weight of 402.50 g/mol, XLogP of 4.31, 6 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]-6,6,6-trifluoro-3-methylidenehexanamide is sourced from PubChem (CID 170036330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).