(1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

C13H18F6N2O3 — CID 175855309

IUPAC(1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1[C@H]2CNC[C@@H]12)C(C)(C)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O.C2HF3O2/c1-10(2,11(12,13)14)16(3)9(17)8-6-4-15-5-7(6)8;3-2(4,5)1(6)7/h6-8,15H,4-5H2,1-3H3;(H,6,7)/t6-,7+,8?;
InChIKeyCCUNRXIDGKMKTO-PAFGHYSMSA-N
MW364.29 g/mol
LogP1.88
Rot. Bonds2

About (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid

(1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175855309) has the molecular formula C13H18F6N2O3 and a molecular weight of 364.29 g/mol. Its IUPAC name is (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175855309
Molecular FormulaC13H18F6N2O3
Molecular Weight364.29 g/mol
Exact Mass364.12
IUPAC Name(1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1[C@H]2CNC[C@@H]12)C(C)(C)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C11H17F3N2O.C2HF3O2/c1-10(2,11(12,13)14)16(3)9(17)8-6-4-15-5-7(6)8;3-2(4,5)1(6)7/h6-8,15H,4-5H2,1-3H3;(H,6,7)/t6-,7+,8?;
InChIKeyCCUNRXIDGKMKTO-PAFGHYSMSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 175855309) is (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is CN(C(=O)C1[C@H]2CNC[C@@H]12)C(C)(C)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CCUNRXIDGKMKTO-PAFGHYSMSA-N. The full InChI is InChI=1S/C11H17F3N2O.C2HF3O2/c1-10(2,11(12,13)14)16(3)9(17)8-6-4-15-5-7(6)8;3-2(4,5)1(6)7/h6-8,15H,4-5H2,1-3H3;(H,6,7)/t6-,7+,8?;.
What are the key properties of (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 364.29 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-methyl-N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).