(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine

C27H28F2N2 — CID 67825521

IUPAC(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc([C@@H](c2ccccc2)[C@@H]2[C@H](NCc3ccccc3)C3CCN2CC3)c(F)c1
InChIInChI=1S/C27H28F2N2/c28-22-11-12-23(24(29)17-22)25(20-9-5-2-6-10-20)27-26(21-13-15-31(27)16-14-21)30-18-19-7-3-1-4-8-19/h1-12,17,21,25-27,30H,13-16,18H2/t25-,26-,27-/m1/s1
InChIKeyDKAXRUOEYNQHGN-ZONZVBGPSA-N
MW418.53 g/mol
LogP5.35
Rot. Bonds6

About (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine

(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67825521) has the molecular formula C27H28F2N2 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67825521
Molecular FormulaC27H28F2N2
Molecular Weight418.53 g/mol
Exact Mass418.22
IUPAC Name(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESFc1ccc([C@@H](c2ccccc2)[C@@H]2[C@H](NCc3ccccc3)C3CCN2CC3)c(F)c1
InChIInChI=1S/C27H28F2N2/c28-22-11-12-23(24(29)17-22)25(20-9-5-2-6-10-20)27-26(21-13-15-31(27)16-14-21)30-18-19-7-3-1-4-8-19/h1-12,17,21,25-27,30H,13-16,18H2/t25-,26-,27-/m1/s1
InChIKeyDKAXRUOEYNQHGN-ZONZVBGPSA-N
XLogP5.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-benzhydryl-N-benzyl-1-azabicyclo[2.2.2]octan-3-amine
CID 174907916
N-benzyl-2-[phenyl-[3-(trifluoromethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67825740
2-benzhydryl-N-(pyridin-4-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 19811759
N-benzyl-2-(2-methyl-1-phenylpropyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 57230995
methyl 4-[(S)-[(2R,3R)-3-(benzylamino)-1-azabicyclo[2.2.2]octan-2-yl]-phenylmethyl]benzoate
CID 67825948
2-[(2,4-dichlorophenyl)-phenylmethyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57133817
(2S,3R)-2-benzhydryl-N-[(2-ethoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;hydrate
CID 67825610
2-[[[(2S,3R)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]pyridin-3-ol
CID 67825542
(2S,3S,4R)-2-benzhydryl-N-[(2-methylsulfanylphenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 23376848
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
3-[3-[[[(2S,3S)-2-benzhydryl-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-4-methoxyphenyl]propane-1,2-diol
CID 67765020
2-benzhydryl-N-[(4-tert-butyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10183580

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67825521) is (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine is Fc1ccc([C@@H](c2ccccc2)[C@@H]2[C@H](NCc3ccccc3)C3CCN2CC3)c(F)c1.
What is the InChIKey of (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is DKAXRUOEYNQHGN-ZONZVBGPSA-N. The full InChI is InChI=1S/C27H28F2N2/c28-22-11-12-23(24(29)17-22)25(20-9-5-2-6-10-20)27-26(21-13-15-31(27)16-14-21)30-18-19-7-3-1-4-8-19/h1-12,17,21,25-27,30H,13-16,18H2/t25-,26-,27-/m1/s1.
What are the key properties of (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 418.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-benzyl-2-[(R)-(2,4-difluorophenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67825521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).