N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine

C24H29F3N2O2 — CID 18982909

IUPACN-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C2CCC(C)C(C2)NC1c1ccccc1
InChIInChI=1S/C24H29F3N2O2/c1-15-8-9-17-13-20(15)29-23(16-6-4-3-5-7-16)22(17)28-14-18-12-19(31-24(25,26)27)10-11-21(18)30-2/h3-7,10-12,15,17,20,22-23,28-29H,8-9,13-14H2,1-2H3
InChIKeyGYTPUQHHESALEQ-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.20
Rot. Bonds6

About N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine

N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine (PubChem CID 18982909) has the molecular formula C24H29F3N2O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine.

Molecular Properties

Compound NameN-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
PubChem CID18982909
Molecular FormulaC24H29F3N2O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC NameN-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
SMILESCOc1ccc(OC(F)(F)F)cc1CNC1C2CCC(C)C(C2)NC1c1ccccc1
InChIInChI=1S/C24H29F3N2O2/c1-15-8-9-17-13-20(15)29-23(16-6-4-3-5-7-16)22(17)28-14-18-12-19(31-24(25,26)27)10-11-21(18)30-2/h3-7,10-12,15,17,20,22-23,28-29H,8-9,13-14H2,1-2H3
InChIKeyGYTPUQHHESALEQ-UHFFFAOYSA-N
XLogP5.20
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
CID 18982919
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
N-[(2-methoxyphenyl)methyl]-7-methyl-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
CID 18982907
(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
3-N-[[5-(fluoromethoxy)-2-methoxyphenyl]methyl]bicyclo[2.2.1]heptane-2,3-diamine
CID 142632744

Frequently Asked Questions

What is the IUPAC name of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine?
The IUPAC name of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine (CID 18982909) is N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine.
What is the SMILES notation for N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine?
The canonical SMILES for N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine is COc1ccc(OC(F)(F)F)cc1CNC1C2CCC(C)C(C2)NC1c1ccccc1.
What is the InChIKey of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine?
The InChIKey is GYTPUQHHESALEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O2/c1-15-8-9-17-13-20(15)29-23(16-6-4-3-5-7-16)22(17)28-14-18-12-19(31-24(25,26)27)10-11-21(18)30-2/h3-7,10-12,15,17,20,22-23,28-29H,8-9,13-14H2,1-2H3.
What are the key properties of N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine?
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine has a molecular weight of 434.50 g/mol, XLogP of 5.20, 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]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine is sourced from PubChem (CID 18982909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).