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

C14H21F3N2O3 — CID 90019672

IUPAC(1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O.C2HF3O2/c15-12(11-7-8-6-10(8)14-11)13-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h8-11,14H,1-7H2,(H,13,15);(H,6,7)/t8-,10-,11+;/m1./s1
InChIKeyWXVOLSCKSBHJCN-FDKLLANESA-N
MW322.33 g/mol
LogP1.82
Rot. Bonds2

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

(1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 90019672) has the molecular formula C14H21F3N2O3 and a molecular weight of 322.33 g/mol. Its IUPAC name is (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID90019672
Molecular FormulaC14H21F3N2O3
Molecular Weight322.33 g/mol
Exact Mass322.15
IUPAC Name(1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F
InChIInChI=1S/C12H20N2O.C2HF3O2/c15-12(11-7-8-6-10(8)14-11)13-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h8-11,14H,1-7H2,(H,13,15);(H,6,7)/t8-,10-,11+;/m1./s1
InChIKeyWXVOLSCKSBHJCN-FDKLLANESA-N
XLogP1.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 90019672) is (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC1CCCCC1)[C@@H]1C[C@H]2C[C@H]2N1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WXVOLSCKSBHJCN-FDKLLANESA-N. The full InChI is InChI=1S/C12H20N2O.C2HF3O2/c15-12(11-7-8-6-10(8)14-11)13-9-4-2-1-3-5-9;3-2(4,5)1(6)7/h8-11,14H,1-7H2,(H,13,15);(H,6,7)/t8-,10-,11+;/m1./s1.
What are the key properties of (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 322.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-cyclohexyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90019672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).