(2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

C20H22F3N3 — CID 67492148

IUPAC(2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3cccc(C(F)(F)F)c3)cn2)C2CCN1CC2
InChIInChI=1S/C20H22F3N3/c1-13-19(14-7-9-26(13)10-8-14)25-18-6-5-16(12-24-18)15-3-2-4-17(11-15)20(21,22)23/h2-6,11-14,19H,7-10H2,1H3,(H,24,25)/t13-,19-/m1/s1
InChIKeyBNNPMNGHBLCLQP-BFUOFWGJSA-N
MW361.41 g/mol
LogP4.66
Rot. Bonds3

About (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine

(2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67492148) has the molecular formula C20H22F3N3 and a molecular weight of 361.41 g/mol. Its IUPAC name is (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67492148
Molecular FormulaC20H22F3N3
Molecular Weight361.41 g/mol
Exact Mass361.18
IUPAC Name(2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3cccc(C(F)(F)F)c3)cn2)C2CCN1CC2
InChIInChI=1S/C20H22F3N3/c1-13-19(14-7-9-26(13)10-8-14)25-18-6-5-16(12-24-18)15-3-2-4-17(11-15)20(21,22)23/h2-6,11-14,19H,7-10H2,1H3,(H,24,25)/t13-,19-/m1/s1
InChIKeyBNNPMNGHBLCLQP-BFUOFWGJSA-N
XLogP4.66
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 67492148) is (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is C[C@@H]1[C@@H](Nc2ccc(-c3cccc(C(F)(F)F)c3)cn2)C2CCN1CC2.
What is the InChIKey of (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is BNNPMNGHBLCLQP-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H22F3N3/c1-13-19(14-7-9-26(13)10-8-14)25-18-6-5-16(12-24-18)15-3-2-4-17(11-15)20(21,22)23/h2-6,11-14,19H,7-10H2,1H3,(H,24,25)/t13-,19-/m1/s1.
What are the key properties of (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 361.41 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-methyl-N-[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67492148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).