5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine

C25H25F6N5O — CID 11706350

IUPAC5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine
SMILESCN(C)c1n[nH]nc1CN1C[C@H]2C[C@]2(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H25F6N5O/c1-35(2)22-20(32-34-33-22)13-36-12-19-11-23(19,21(36)16-6-4-3-5-7-16)37-14-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h3-10,19,21H,11-14H2,1-2H3,(H,32,33,34)/t19-,21+,23-/m1/s1
InChIKeyIACBLVUNTUWDGI-UNWVZKJWSA-N
MW525.50 g/mol
LogP5.44
Rot. Bonds7

About 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine

5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine (PubChem CID 11706350) has the molecular formula C25H25F6N5O and a molecular weight of 525.50 g/mol. Its IUPAC name is 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine.

Molecular Properties

Compound Name5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine
PubChem CID11706350
Molecular FormulaC25H25F6N5O
Molecular Weight525.50 g/mol
Exact Mass525.20
IUPAC Name5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine
SMILESCN(C)c1n[nH]nc1CN1C[C@H]2C[C@]2(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
InChIInChI=1S/C25H25F6N5O/c1-35(2)22-20(32-34-33-22)13-36-12-19-11-23(19,21(36)16-6-4-3-5-7-16)37-14-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h3-10,19,21H,11-14H2,1-2H3,(H,32,33,34)/t19-,21+,23-/m1/s1
InChIKeyIACBLVUNTUWDGI-UNWVZKJWSA-N
XLogP5.44
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine with MolForge

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Related Compounds

(1R,2S)-3-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexane
CID 86602049
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-phenylpiperazin-2-one;dihydrochloride
CID 87611538
1-[5-[[2-[2-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylmorpholin-4-yl]methyl]-2H-triazol-4-yl]-N,N-dimethylmethanamine
CID 87714444
tert-butyl 1-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-phenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 86602045
N,N-dimethyl-1-[5-[[3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine
CID 18942161
N,N-dimethyl-1-[5-[[(2S,3S)-3-[[3-(5-methyltetrazol-1-yl)-5-(trifluoromethyl)phenyl]methoxy]-2-phenylpiperidin-1-yl]methyl]-2H-triazol-4-yl]methanamine;dihydrochloride
CID 67717675
(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
(5S,6S)-6-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-[[5-[(dimethylamino)methyl]-2H-triazol-4-yl]methyl]-5-(4-fluorophenyl)-1-methylpiperazin-2-one;dihydrochloride
CID 10290251
1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N,3-trimethyl-3-phenylbutan-1-amine
CID 87891731
1-[(3R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidin-1-yl]ethanone
CID 86606806
5-[[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-phenylmorpholin-4-yl]methyl]-2,3-dihydro-1H-1,2,4-triazole-3-carbaldehyde
CID 174462319
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-phenylmethanamine
CID 42776865

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine?
The IUPAC name of 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine (CID 11706350) is 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine.
What is the SMILES notation for 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine?
The canonical SMILES for 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine is CN(C)c1n[nH]nc1CN1C[C@H]2C[C@]2(OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1.
What is the InChIKey of 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine?
The InChIKey is IACBLVUNTUWDGI-UNWVZKJWSA-N. The full InChI is InChI=1S/C25H25F6N5O/c1-35(2)22-20(32-34-33-22)13-36-12-19-11-23(19,21(36)16-6-4-3-5-7-16)37-14-15-8-17(24(26,27)28)10-18(9-15)25(29,30)31/h3-10,19,21H,11-14H2,1-2H3,(H,32,33,34)/t19-,21+,23-/m1/s1.
What are the key properties of 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine?
5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine has a molecular weight of 525.50 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R,2S,5R)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenyl-3-azabicyclo[3.1.0]hexan-3-yl]methyl]-N,N-dimethyl-2H-triazol-4-amine is sourced from PubChem (CID 11706350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).