N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine

C22H25F3N2O2 — CID 18982919

IUPACN-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C2CCC(C2)NC1c1ccccc1
InChIInChI=1S/C22H25F3N2O2/c1-28-19-10-9-18(29-22(23,24)25)12-16(19)13-26-20-15-7-8-17(11-15)27-21(20)14-5-3-2-4-6-14/h2-6,9-10,12,15,17,20-21,26-27H,7-8,11,13H2,1H3
InChIKeyWDKYEYDAGVADST-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.57
Rot. Bonds6

About N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine

N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine (PubChem CID 18982919) has the molecular formula C22H25F3N2O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine.

Molecular Properties

Compound NameN-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
PubChem CID18982919
Molecular FormulaC22H25F3N2O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC NameN-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C2CCC(C2)NC1c1ccccc1
InChIInChI=1S/C22H25F3N2O2/c1-28-19-10-9-18(29-22(23,24)25)12-16(19)13-26-20-15-7-8-17(11-15)27-21(20)14-5-3-2-4-6-14/h2-6,9-10,12,15,17,20-21,26-27H,7-8,11,13H2,1H3
InChIKeyWDKYEYDAGVADST-UHFFFAOYSA-N
XLogP4.57
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
CID 18982909
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
CID 70301789
methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
CID 15454897
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
CID 154572821
2-[5-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]pyrrolidin-3-yl]ethanol
CID 19974855
benzene;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 142835645
(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 10272852
(2R,3R)-N-[[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 70019616
(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577

Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine?
The IUPAC name of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine (CID 18982919) is N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine.
What is the SMILES notation for N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine?
The canonical SMILES for N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine is COc1ccc(OC(F)(F)F)cc1CNC1C2CCC(C2)NC1c1ccccc1.
What is the InChIKey of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine?
The InChIKey is WDKYEYDAGVADST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O2/c1-28-19-10-9-18(29-22(23,24)25)12-16(19)13-26-20-15-7-8-17(11-15)27-21(20)14-5-3-2-4-6-14/h2-6,9-10,12,15,17,20-21,26-27H,7-8,11,13H2,1H3.
What are the key properties of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine?
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine has a molecular weight of 406.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine is sourced from PubChem (CID 18982919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).