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2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile

C23H24F6N4O — CID 58633789

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](OC[C@@]1(C)CC[C@H](Nc2ncccc2C#N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N4O/c1-14(16-8-17(22(24,25)26)10-18(9-16)23(27,28)29)34-13-21(2)6-5-19(12-32-21)33-20-15(11-30)4-3-7-31-20/h3-4,7-10,14,19,32H,5-6,12-13H2,1-2H3,(H,31,33)/t14-,19+,21-/m1/s1
InChIKeyJJNFMAYGIRXQEV-XWRIVVANSA-N
MW486.46 g/mol
LogP5.69
Rot. Bonds6

About 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile

2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile (PubChem CID 58633789) has the molecular formula C23H24F6N4O and a molecular weight of 486.46 g/mol. Its IUPAC name is 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile
PubChem CID58633789
Molecular FormulaC23H24F6N4O
Molecular Weight486.46 g/mol
Exact Mass486.19
IUPAC Name2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](OC[C@@]1(C)CC[C@H](Nc2ncccc2C#N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H24F6N4O/c1-14(16-8-17(22(24,25)26)10-18(9-16)23(27,28)29)34-13-21(2)6-5-19(12-32-21)33-20-15(11-30)4-3-7-31-20/h3-4,7-10,14,19,32H,5-6,12-13H2,1-2H3,(H,31,33)/t14-,19+,21-/m1/s1
InChIKeyJJNFMAYGIRXQEV-XWRIVVANSA-N
XLogP5.69
TPSA69.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile (CID 58633789) is 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile is C[C@@H](OC[C@@]1(C)CC[C@H](Nc2ncccc2C#N)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
The InChIKey is JJNFMAYGIRXQEV-XWRIVVANSA-N. The full InChI is InChI=1S/C23H24F6N4O/c1-14(16-8-17(22(24,25)26)10-18(9-16)23(27,28)29)34-13-21(2)6-5-19(12-32-21)33-20-15(11-30)4-3-7-31-20/h3-4,7-10,14,19,32H,5-6,12-13H2,1-2H3,(H,31,33)/t14-,19+,21-/m1/s1.
What are the key properties of 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile?
2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile has a molecular weight of 486.46 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,6R)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-methylpiperidin-3-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 58633789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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