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

C13H20ClF3N2O — CID 131742548

IUPAC(1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C13H19F3N2O.ClH/c14-13(15,16)8-2-1-3-9(6-8)17-12(19)11-5-7-4-10(7)18-11;/h7-11,18H,1-6H2,(H,17,19);1H/t7-,8+,9-,10-,11+;/m1./s1
InChIKeyYDEPKMSIFRGGJK-NXBTURTRSA-N
MW312.76 g/mol
LogP2.40
Rot. Bonds2

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

(1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 131742548) has the molecular formula C13H20ClF3N2O and a molecular weight of 312.76 g/mol. Its IUPAC name is (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID131742548
Molecular FormulaC13H20ClF3N2O
Molecular Weight312.76 g/mol
Exact Mass312.12
IUPAC Name(1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C13H19F3N2O.ClH/c14-13(15,16)8-2-1-3-9(6-8)17-12(19)11-5-7-4-10(7)18-11;/h7-11,18H,1-6H2,(H,17,19);1H/t7-,8+,9-,10-,11+;/m1./s1
InChIKeyYDEPKMSIFRGGJK-NXBTURTRSA-N
XLogP2.40
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 131742548) is (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1CCC[C@H](C(F)(F)F)C1)[C@@H]1C[C@H]2C[C@H]2N1.
What is the InChIKey of (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is YDEPKMSIFRGGJK-NXBTURTRSA-N. The full InChI is InChI=1S/C13H19F3N2O.ClH/c14-13(15,16)8-2-1-3-9(6-8)17-12(19)11-5-7-4-10(7)18-11;/h7-11,18H,1-6H2,(H,17,19);1H/t7-,8+,9-,10-,11+;/m1./s1.
What are the key properties of (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 312.76 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 131742548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).