(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

C25H27F6N3O — CID 11691801

IUPAC(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCNC[C@]12C[C@@H]1CN(C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2c1ccccc1
InChIInChI=1S/C25H27F6N3O/c1-15(17-9-18(24(26,27)28)11-19(10-17)25(29,30)31)33(3)22(35)34-13-20-12-23(20,14-32-2)21(34)16-7-5-4-6-8-16/h4-11,15,20-21,32H,12-14H2,1-3H3/t15?,20-,21+,23-/m1/s1
InChIKeyXGAGZNGNORJYTO-FNHADIMLSA-N
MW499.50 g/mol
LogP6.12
Rot. Bonds5

About (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 11691801) has the molecular formula C25H27F6N3O and a molecular weight of 499.50 g/mol. Its IUPAC name is (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID11691801
Molecular FormulaC25H27F6N3O
Molecular Weight499.50 g/mol
Exact Mass499.21
IUPAC Name(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCNC[C@]12C[C@@H]1CN(C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2c1ccccc1
InChIInChI=1S/C25H27F6N3O/c1-15(17-9-18(24(26,27)28)11-19(10-17)25(29,30)31)33(3)22(35)34-13-20-12-23(20,14-32-2)21(34)16-7-5-4-6-8-16/h4-11,15,20-21,32H,12-14H2,1-3H3/t15?,20-,21+,23-/m1/s1
InChIKeyXGAGZNGNORJYTO-FNHADIMLSA-N
XLogP6.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.50
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

(1R,2S,5S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-(methylamino)-2-phenyl-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 11547592
tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86602045
tert-butyl N-[1-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-methylcarbamoyl]-2-phenylpiperidin-3-yl]-N-methylcarbamate
CID 87889355
(2R)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(2-methylphenyl)piperidine-1-carboxamide
CID 142832462
(2R,3S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 91066637
1-(1-acetylpiperidine-4-carbonyl)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-3-phenylpiperidine-4-carboxamide
CID 87620656
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide
CID 87733801
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-(1-methyl-4-phenylpiperidin-4-yl)acetamide
CID 87664806
N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methylpiperidine-1-carboxamide
CID 89088714
N-methyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 59711097
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-1-(2,5-dimethylphenyl)-7,7-bis(2-hydroxyethyl)-N-methyl-6-oxo-3,4,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 123999525

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 11691801) is (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is CNC[C@]12C[C@@H]1CN(C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]2c1ccccc1.
What is the InChIKey of (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XGAGZNGNORJYTO-FNHADIMLSA-N. The full InChI is InChI=1S/C25H27F6N3O/c1-15(17-9-18(24(26,27)28)11-19(10-17)25(29,30)31)33(3)22(35)34-13-20-12-23(20,14-32-2)21(34)16-7-5-4-6-8-16/h4-11,15,20-21,32H,12-14H2,1-3H3/t15?,20-,21+,23-/m1/s1.
What are the key properties of (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 499.50 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S)-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-1-(methylaminomethyl)-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 11691801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).