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

C12H19ClF2N2O — CID 131742546

IUPAC(1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCCC1(F)F)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C12H18F2N2O.ClH/c13-12(14)4-2-1-3-10(12)16-11(17)9-6-7-5-8(7)15-9;/h7-10,15H,1-6H2,(H,16,17);1H/t7-,8-,9+,10?;/m1./s1
InChIKeyNDSIPJGKFRECLG-XXMDGCGWSA-N
MW280.75 g/mol
LogP1.85
Rot. Bonds2

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

(1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 131742546) has the molecular formula C12H19ClF2N2O and a molecular weight of 280.75 g/mol. Its IUPAC name is (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID131742546
Molecular FormulaC12H19ClF2N2O
Molecular Weight280.75 g/mol
Exact Mass280.12
IUPAC Name(1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCCC1(F)F)[C@@H]1C[C@H]2C[C@H]2N1
InChIInChI=1S/C12H18F2N2O.ClH/c13-12(14)4-2-1-3-10(12)16-11(17)9-6-7-5-8(7)15-9;/h7-10,15H,1-6H2,(H,16,17);1H/t7-,8-,9+,10?;/m1./s1
InChIKeyNDSIPJGKFRECLG-XXMDGCGWSA-N
XLogP1.85
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride with MolForge

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Related Compounds

2-(2,2,2-Trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 21339029
(1S,3S,5S)-2-(2,2,2-trifluoroacetyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 59891414
2,2,2-trifluoro-1-[7-[(2S,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 87252691
2,2,2-trifluoro-1-[7-[(2R,5S)-5-(fluoromethyl)pyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 87252692
2,2,2-trifluoro-1-[7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 87252704
1-[(6S)-6-ethyl-7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 87252777
1-[(6S)-6-ethyl-7-[(2R,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 87252780
2,2,2-trifluoro-1-[(6S)-6-methyl-7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 87252822
2,2,2-trifluoro-1-[(6S)-6-methyl-7-[(2R,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 87252824
2,2,2-trifluoro-1-[(6S)-6-methyl-7-[(2S,5S)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 87252828
2,2,2-trifluoro-1-[(6S)-6-methyl-7-[(2R,5S)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 87252830
1-[(6S)-7-[(1R,3S,5R)-2-azabicyclo[3.1.0]hexane-3-carbonyl]-6-methyl-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 87252843

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 131742546) is (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is Cl.O=C(NC1CCCCC1(F)F)[C@@H]1C[C@H]2C[C@H]2N1.
What is the InChIKey of (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is NDSIPJGKFRECLG-XXMDGCGWSA-N. The full InChI is InChI=1S/C12H18F2N2O.ClH/c13-12(14)4-2-1-3-10(12)16-11(17)9-6-7-5-8(7)15-9;/h7-10,15H,1-6H2,(H,16,17);1H/t7-,8-,9+,10?;/m1./s1.
What are the key properties of (1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1R,3S,5R)-N-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 280.75 g/mol, XLogP of 1.85, 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-(2,2-difluorocyclohexyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 131742546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).