(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

C25H28F3N5O — CID 165124319

IUPAC(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCN(C)C1CCC(NC(=O)[C@@]23CN(c4ccc(C#N)c5ncccc45)C[C@]2(C(F)(F)F)C3)CC1
InChIInChI=1S/C25H28F3N5O/c1-32(2)18-8-6-17(7-9-18)31-22(34)23-13-24(23,25(26,27)28)15-33(14-23)20-10-5-16(12-29)21-19(20)4-3-11-30-21/h3-5,10-11,17-18H,6-9,13-15H2,1-2H3,(H,31,34)/t17?,18?,23-,24-/m1/s1
InChIKeyRQXYHGXLDBECSX-ZYTVHREMSA-N
MW471.53 g/mol
LogP3.85
Rot. Bonds4

About (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 165124319) has the molecular formula C25H28F3N5O and a molecular weight of 471.53 g/mol. Its IUPAC name is (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID165124319
Molecular FormulaC25H28F3N5O
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Name(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESCN(C)C1CCC(NC(=O)[C@@]23CN(c4ccc(C#N)c5ncccc45)C[C@]2(C(F)(F)F)C3)CC1
InChIInChI=1S/C25H28F3N5O/c1-32(2)18-8-6-17(7-9-18)31-22(34)23-13-24(23,25(26,27)28)15-33(14-23)20-10-5-16(12-29)21-19(20)4-3-11-30-21/h3-5,10-11,17-18H,6-9,13-15H2,1-2H3,(H,31,34)/t17?,18?,23-,24-/m1/s1
InChIKeyRQXYHGXLDBECSX-ZYTVHREMSA-N
XLogP3.85
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175312712
(1R,5S)-3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
CID 170436023
ethyl 3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 165124400
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[[(2R)-6,6-dimethylmorpholin-2-yl]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 175784184
5-[1-[[(1-methylpiperidin-4-yl)amino]methyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 165124383
(3S,4S)-1-(8-cyanoquinolin-5-yl)-N-(1-methylpiperidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 146440477
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(dimethylamino)acetamide
CID 129240626
N-[(3R)-1-(8-cyanoquinolin-5-yl)-5,5-difluoropiperidin-3-yl]-2-(dimethylamino)acetamide
CID 129241391
N-[3-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-1-yl]-2-(4-methylmorpholin-2-yl)acetamide
CID 165124309
N-[1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-2-(3,3-dimethylpyrrolidin-1-yl)acetamide
CID 145336540
(3S)-N-[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-(trifluoromethyl)piperidin-3-yl]-3-fluoropyrrolidine-3-carboxamide
CID 146329558
5-[(1S,5R)-1-[5-(1-propan-2-ylpiperidin-4-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-3-yl]quinoline-8-carbonitrile
CID 170436072

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide (CID 165124319) is (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is CN(C)C1CCC(NC(=O)[C@@]23CN(c4ccc(C#N)c5ncccc45)C[C@]2(C(F)(F)F)C3)CC1.
What is the InChIKey of (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is RQXYHGXLDBECSX-ZYTVHREMSA-N. The full InChI is InChI=1S/C25H28F3N5O/c1-32(2)18-8-6-17(7-9-18)31-22(34)23-13-24(23,25(26,27)28)15-33(14-23)20-10-5-16(12-29)21-19(20)4-3-11-30-21/h3-5,10-11,17-18H,6-9,13-15H2,1-2H3,(H,31,34)/t17?,18?,23-,24-/m1/s1.
What are the key properties of (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 471.53 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(8-cyanoquinolin-5-yl)-N-[4-(dimethylamino)cyclohexyl]-5-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 165124319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).