N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine

C22H27F3N2O — CID 134248699

IUPACN-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
SMILESCC(CNCc1cccnc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H27F3N2O/c1-16(13-27-15-17-5-4-10-26-14-17)18-6-2-8-20(11-18)28-21-9-3-7-19(12-21)22(23,24)25/h3-5,7,9-10,12,14,16,18,20,27H,2,6,8,11,13,15H2,1H3/t16?,18-,20+/m0/s1
InChIKeyJYLGCLKLMXXMID-WVGSSIFTSA-N
MW392.47 g/mol
LogP5.46
Rot. Bonds7

About N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine

N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine (PubChem CID 134248699) has the molecular formula C22H27F3N2O and a molecular weight of 392.47 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
PubChem CID134248699
Molecular FormulaC22H27F3N2O
Molecular Weight392.47 g/mol
Exact Mass392.21
IUPAC NameN-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine
SMILESCC(CNCc1cccnc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H27F3N2O/c1-16(13-27-15-17-5-4-10-26-14-17)18-6-2-8-20(11-18)28-21-9-3-7-19(12-21)22(23,24)25/h3-5,7,9-10,12,14,16,18,20,27H,2,6,8,11,13,15H2,1H3/t16?,18-,20+/m0/s1
InChIKeyJYLGCLKLMXXMID-WVGSSIFTSA-N
XLogP5.46
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine with MolForge

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Related Compounds

Sarizotan
CID 6918388
4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
CT 1730; GR 259653X
CID 89809670
2-Phenoxy-3-(piperidin-4-yl)pyridine
CID 44133490
2-(2-Methoxyphenoxy)-3-(piperidin-4-yl)pyridine
CID 44133674
2-(2-Fluorophenoxy)-3-(piperidin-4-yl)pyridine
CID 44133851
4-Phenyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydro-2,6-naphthyridine
CID 15983456
7-(6-Methoxy-3-pyridinyl)-3-azabicyclo[3.3.1]non-6-ene
CID 57486266
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
The IUPAC name of N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine (CID 134248699) is N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
The canonical SMILES for N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine is CC(CNCc1cccnc1)[C@H]1CCC[C@@H](Oc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
The InChIKey is JYLGCLKLMXXMID-WVGSSIFTSA-N. The full InChI is InChI=1S/C22H27F3N2O/c1-16(13-27-15-17-5-4-10-26-14-17)18-6-2-8-20(11-18)28-21-9-3-7-19(12-21)22(23,24)25/h3-5,7,9-10,12,14,16,18,20,27H,2,6,8,11,13,15H2,1H3/t16?,18-,20+/m0/s1.
What are the key properties of N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine?
N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine has a molecular weight of 392.47 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-2-[(1S,3R)-3-[3-(trifluoromethyl)phenoxy]cyclohexyl]propan-1-amine is sourced from PubChem (CID 134248699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).