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

C13H16F6N2O3 — CID 175855253

IUPAC(1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1[C@H]2CNC[C@@H]12)C1(C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O.C2HF3O2/c1-16(10(2-3-10)11(12,13)14)9(17)8-6-4-15-5-7(6)8;3-2(4,5)1(6)7/h6-8,15H,2-5H2,1H3;(H,6,7)/t6-,7+,8?;
InChIKeyFFFBNXCBSAQZCJ-PAFGHYSMSA-N
MW362.27 g/mol
LogP1.64
Rot. Bonds2

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

(1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175855253) has the molecular formula C13H16F6N2O3 and a molecular weight of 362.27 g/mol. Its IUPAC name is (1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175855253
Molecular FormulaC13H16F6N2O3
Molecular Weight362.27 g/mol
Exact Mass362.11
IUPAC Name(1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C(=O)C1[C@H]2CNC[C@@H]12)C1(C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15F3N2O.C2HF3O2/c1-16(10(2-3-10)11(12,13)14)9(17)8-6-4-15-5-7(6)8;3-2(4,5)1(6)7/h6-8,15H,2-5H2,1H3;(H,6,7)/t6-,7+,8?;
InChIKeyFFFBNXCBSAQZCJ-PAFGHYSMSA-N
XLogP1.64
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 51.64
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-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid (CID 175855253) is (1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-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-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is CN(C(=O)C1[C@H]2CNC[C@@H]12)C1(C(F)(F)F)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FFFBNXCBSAQZCJ-PAFGHYSMSA-N. The full InChI is InChI=1S/C11H15F3N2O.C2HF3O2/c1-16(10(2-3-10)11(12,13)14)9(17)8-6-4-15-5-7(6)8;3-2(4,5)1(6)7/h6-8,15H,2-5H2,1H3;(H,6,7)/t6-,7+,8?;.
What are the key properties of (1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid?
(1R,5S)-N-methyl-N-[1-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 362.27 g/mol, XLogP of 1.64, 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-(trifluoromethyl)cyclopropyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175855253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).