N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride

C22H34Cl2F3N3 — CID 154899813

IUPACN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride
SMILESCN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)CC1[C@H]2CNC[C@@H]12.Cl.Cl
InChIInChI=1S/C22H32F3N3.2ClH/c1-27(15-21-19-12-26-13-20(19)21)14-17-6-9-28(10-7-17)8-5-16-3-2-4-18(11-16)22(23,24)25;;/h2-4,11,17,19-21,26H,5-10,12-15H2,1H3;2*1H/t19-,20+,21?;;
InChIKeyMBYDADVVUZOQJX-PZLSKONFSA-N
MW468.44 g/mol
LogP4.20
Rot. Bonds7

About N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride

N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride (PubChem CID 154899813) has the molecular formula C22H34Cl2F3N3 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride.

Molecular Properties

Compound NameN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride
PubChem CID154899813
Molecular FormulaC22H34Cl2F3N3
Molecular Weight468.44 g/mol
Exact Mass467.21
IUPAC NameN-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride
SMILESCN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)CC1[C@H]2CNC[C@@H]12.Cl.Cl
InChIInChI=1S/C22H32F3N3.2ClH/c1-27(15-21-19-12-26-13-20(19)21)14-17-6-9-28(10-7-17)8-5-16-3-2-4-18(11-16)22(23,24)25;;/h2-4,11,17,19-21,26H,5-10,12-15H2,1H3;2*1H/t19-,20+,21?;;
InChIKeyMBYDADVVUZOQJX-PZLSKONFSA-N
XLogP4.20
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride with MolForge

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Related Compounds

(2S)-N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 97277487
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-2,5-dihydro-1H-pyrrole-2-carboxamide;dihydrochloride
CID 154899870
N-methyl-2-methylsulfanyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]acetamide
CID 25455152
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]pyridine-4-carboxamide
CID 42594811
N-methyl-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]-4H-thieno[3,2-b]pyrrole-5-carboxamide
CID 29152552
2-[methyl-[[(3S)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]acetic acid
CID 97268510
N-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]propanamide
CID 42342350
N-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine
CID 42462311
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-1-[(3R)-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methanamine
CID 29022538
N-methyl-3-(tetrazol-1-yl)-N-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methyl]propanamide
CID 42346526
N-methyl-1-piperidin-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine;hydrochloride
CID 119930674
N,N-dimethyl-5-[[methyl-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]amino]methyl]-1,3-thiazol-2-amine
CID 45231315

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride?
The IUPAC name of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride (CID 154899813) is N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride.
What is the SMILES notation for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride?
The canonical SMILES for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride is CN(CC1CCN(CCc2cccc(C(F)(F)F)c2)CC1)CC1[C@H]2CNC[C@@H]12.Cl.Cl.
What is the InChIKey of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride?
The InChIKey is MBYDADVVUZOQJX-PZLSKONFSA-N. The full InChI is InChI=1S/C22H32F3N3.2ClH/c1-27(15-21-19-12-26-13-20(19)21)14-17-6-9-28(10-7-17)8-5-16-3-2-4-18(11-16)22(23,24)25;;/h2-4,11,17,19-21,26H,5-10,12-15H2,1H3;2*1H/t19-,20+,21?;;.
What are the key properties of N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride?
N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride has a molecular weight of 468.44 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-N-methyl-1-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]methanamine;dihydrochloride is sourced from PubChem (CID 154899813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).