3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile

C19H21F3N6O — CID 166099118

IUPAC3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile
SMILESCc1nc(N[C@@H]2CCCN(CCC#N)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H21F3N6O/c1-12-17(15-6-5-13(10-16(15)29)19(20,21)22)26-27-18(24-12)25-14-4-2-8-28(11-14)9-3-7-23/h5-6,10,14,29H,2-4,8-9,11H2,1H3,(H,24,25,27)/t14-/m1/s1
InChIKeyVFSDMZKGYNMUTD-CQSZACIVSA-N
MW406.41 g/mol
LogP3.36
Rot. Bonds5

About 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile

3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile (PubChem CID 166099118) has the molecular formula C19H21F3N6O and a molecular weight of 406.41 g/mol. Its IUPAC name is 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile
PubChem CID166099118
Molecular FormulaC19H21F3N6O
Molecular Weight406.41 g/mol
Exact Mass406.17
IUPAC Name3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile
SMILESCc1nc(N[C@@H]2CCCN(CCC#N)C2)nnc1-c1ccc(C(F)(F)F)cc1O
InChIInChI=1S/C19H21F3N6O/c1-12-17(15-6-5-13(10-16(15)29)19(20,21)22)26-27-18(24-12)25-14-4-2-8-28(11-14)9-3-7-23/h5-6,10,14,29H,2-4,8-9,11H2,1H3,(H,24,25,27)/t14-/m1/s1
InChIKeyVFSDMZKGYNMUTD-CQSZACIVSA-N
XLogP3.36
TPSA97.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile (CID 166099118) is 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile is Cc1nc(N[C@@H]2CCCN(CCC#N)C2)nnc1-c1ccc(C(F)(F)F)cc1O.
What is the InChIKey of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile?
The InChIKey is VFSDMZKGYNMUTD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21F3N6O/c1-12-17(15-6-5-13(10-16(15)29)19(20,21)22)26-27-18(24-12)25-14-4-2-8-28(11-14)9-3-7-23/h5-6,10,14,29H,2-4,8-9,11H2,1H3,(H,24,25,27)/t14-/m1/s1.
What are the key properties of 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile?
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile has a molecular weight of 406.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 166099118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).