(1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

C22H30ClF3N4O2 — CID 162768786

IUPAC(1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESC=CCCC(C)(C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.Cl
InChIInChI=1S/C22H29F3N4O2.ClH/c1-5-6-9-20(3,4)19(31)26-12-21-10-14(27-16(21)11-21)18(30)29-17-13(2)7-8-15(28-17)22(23,24)25;/h5,7-8,14,16,27H,1,6,9-12H2,2-4H3,(H,26,31)(H,28,29,30);1H/t14-,16+,21-;/m0./s1
InChIKeyBELPCYWHRIGHKX-UQDFQNEYSA-N
MW474.96 g/mol
LogP4.00
Rot. Bonds8

About (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride

(1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (PubChem CID 162768786) has the molecular formula C22H30ClF3N4O2 and a molecular weight of 474.96 g/mol. Its IUPAC name is (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
PubChem CID162768786
Molecular FormulaC22H30ClF3N4O2
Molecular Weight474.96 g/mol
Exact Mass474.20
IUPAC Name(1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
SMILESC=CCCC(C)(C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.Cl
InChIInChI=1S/C22H29F3N4O2.ClH/c1-5-6-9-20(3,4)19(31)26-12-21-10-14(27-16(21)11-21)18(30)29-17-13(2)7-8-15(28-17)22(23,24)25;/h5,7-8,14,16,27H,1,6,9-12H2,2-4H3,(H,26,31)(H,28,29,30);1H/t14-,16+,21-;/m0./s1
InChIKeyBELPCYWHRIGHKX-UQDFQNEYSA-N
XLogP4.00
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.96
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The IUPAC name of (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride (CID 162768786) is (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride.
What is the SMILES notation for (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The canonical SMILES for (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is C=CCCC(C)(C)C(=O)NC[C@@]12C[C@@H](C(=O)Nc3nc(C(F)(F)F)ccc3C)N[C@@H]1C2.Cl.
What is the InChIKey of (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
The InChIKey is BELPCYWHRIGHKX-UQDFQNEYSA-N. The full InChI is InChI=1S/C22H29F3N4O2.ClH/c1-5-6-9-20(3,4)19(31)26-12-21-10-14(27-16(21)11-21)18(30)29-17-13(2)7-8-15(28-17)22(23,24)25;/h5,7-8,14,16,27H,1,6,9-12H2,2-4H3,(H,26,31)(H,28,29,30);1H/t14-,16+,21-;/m0./s1.
What are the key properties of (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride?
(1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride has a molecular weight of 474.96 g/mol, XLogP of 4.00, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-5-[(2,2-dimethylhex-5-enoylamino)methyl]-N-[3-methyl-6-(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride is sourced from PubChem (CID 162768786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).